data_1rqs_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 1rqs _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 88.5 m-85 -110.23 147.37 33.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -111.98 143.3 43.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 96.4 t -115.12 111.93 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.405 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.0 mt -107.92 148.74 11.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.818 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 44.6 tp -106.82 116.69 32.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 178.034 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 29.3 mttp -91.19 -56.09 3.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -177.396 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.15 127.17 27.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -178.161 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.69 -27.93 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 178.244 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.53 -161.84 46.88 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -178.723 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.14 38.34 0.92 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 -178.006 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 7.6 t-20 -154.56 57.6 0.69 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.542 1.151 . . . . 0.0 109.353 -179.802 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.7 ttmt -62.83 -29.41 70.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.249 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 48.0 t -63.69 -44.82 98.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -177.105 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.5 -39.07 74.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.319 -178.933 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 79.2 t -59.43 -58.99 4.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.434 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -50.26 -36.25 12.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.171 . . . . 0.0 109.302 -177.45 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -65.38 -53.68 39.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.333 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.47 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.385 -179.869 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 78.7 t -59.3 -68.62 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.457 1.098 . . . . 0.0 109.371 -179.152 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.5 ttt85 -47.0 -33.86 5.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.28 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.77 -34.58 59.3 Favored Glycine 0 CA--C 1.528 0.906 0 O-C-N 124.539 1.15 . . . . 0.0 111.004 -177.131 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.76 -24.22 26.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 0.748 . . . . 0.0 109.334 -176.089 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.412 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 76.5 p -120.98 -76.42 0.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.408 -178.002 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.412 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.41 21.82 4.27 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 -177.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 67.7 mt -69.09 153.81 43.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 0.777 . . . . 0.0 109.393 179.873 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.45 145.09 23.95 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.504 1.128 . . . . 0.0 110.962 179.371 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.6 tt -41.53 -47.78 3.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 0.79 . . . . 0.0 109.33 -179.335 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.2 ttpp -59.45 -66.19 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 -178.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -40.86 -47.32 2.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.274 -178.673 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.68 -46.83 88.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 -177.823 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -55.88 -54.97 38.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.386 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.6 -48.0 75.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 -178.401 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 10.1 tp -49.35 -59.79 3.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.5 t -59.19 -40.09 80.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.285 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -72.52 -14.37 61.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 110.247 -176.754 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.7 m -104.85 20.77 18.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.025 -177.543 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.512 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -57.95 150.35 50.22 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 179.102 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.512 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.87 99.35 Favored 'Cis proline' 0 C--N 1.36 1.163 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.106 -0.465 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.81 146.35 20.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.251 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.98 140.38 40.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 178.547 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.5 mp -110.11 -33.19 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 178.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.5 mtpt -146.42 148.32 32.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.8 mt-10 -135.17 124.45 24.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.444 1.09 . . . . 0.0 110.228 -178.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 61.03 56.44 24.02 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.47 1.106 . . . . 0.0 110.951 178.053 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.1 m -112.18 159.2 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.292 179.336 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.64 142.29 45.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.993 -179.387 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -54.5 -45.01 73.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.279 -179.7 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.09 -39.59 66.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.302 -177.24 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 67.8 m-20 -73.9 -32.34 63.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.594 1.184 . . . . 0.0 109.296 -179.024 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.65 -51.93 60.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.556 1.16 . . . . 0.0 109.373 -178.017 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -68.94 -26.37 65.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.311 -177.412 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.6 -50.19 59.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -65.45 -44.95 85.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.578 1.174 . . . . 0.0 109.299 -179.311 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 71.8 tttt -56.46 -50.46 71.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.584 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 25.6 mtmt -53.73 -39.73 65.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 -178.055 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.72 -41.33 92.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.285 -177.577 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.39 -45.66 92.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 109.305 179.614 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 21.3 mt-10 -66.39 -37.5 85.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.258 -176.799 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -57.33 -37.73 72.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.295 178.885 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.04 -30.75 27.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 -178.878 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.78 60.19 0.69 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.332 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.77 168.95 15.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.442 0.731 . . . . 0.0 109.288 -179.712 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -107.39 121.12 43.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.041 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 16.7 t -110.77 167.5 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -178.836 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -137.5 129.98 29.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 110.276 176.769 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 86.0 t -106.03 125.79 61.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.311 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.635 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.329 -0.248 . . . . 0.0 110.329 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 53.5 m-85 -104.67 155.32 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.963 -178.023 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -110.1 133.01 53.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 178.139 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 80.1 t -110.51 112.01 38.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -178.378 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -106.16 145.3 14.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 178.89 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 5.7 tt -97.14 112.67 24.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 175.736 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.64 -62.29 1.54 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.223 -176.31 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -140.98 127.31 19.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.252 -177.815 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.5 -24.63 67.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 0.0 109.33 178.272 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.48 -154.74 46.17 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.556 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.29 38.5 0.97 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.424 0.72 . . . . 0.0 109.307 -176.799 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -153.96 56.52 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.383 -179.331 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.0 ttpt -63.44 -26.01 68.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.393 -177.634 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 79.1 t -65.27 -64.66 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.429 1.08 . . . . 0.0 109.276 -177.549 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.41 68.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 -178.46 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 44.1 t -56.71 -58.89 3.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.428 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.1 mm -50.29 -35.89 12.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 35.0 mttt -66.0 -52.29 50.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.4 -42.03 73.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.688 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 79.1 t -60.17 -73.59 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.25 -177.521 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 15.4 ptm180 -49.74 -30.95 10.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -178.193 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.2 -33.69 61.77 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.0 111.007 -177.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.48 -22.28 26.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.379 0.693 . . . . 0.0 109.347 -177.185 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.7 p -116.55 -75.77 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 0.0 110.417 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.2 19.28 4.33 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.509 1.13 . . . . 0.0 111.03 -178.124 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.1 mt -69.04 152.49 45.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 0.0 109.282 179.396 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.89 145.6 24.66 Favored Glycine 0 CA--C 1.528 0.901 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 178.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.11 -47.87 3.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.7 ttmp? -59.34 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 -178.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 25.9 mm-40 -41.26 -46.94 3.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.404 -178.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.91 -47.03 86.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -177.737 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 20.9 ttpp -56.33 -55.2 36.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.559 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -55.47 -47.7 75.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.61 1.194 . . . . 0.0 109.213 -178.334 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -49.27 -59.67 3.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.072 . . . . 0.0 109.393 -178.342 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 52.8 t -59.35 -39.76 79.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.239 -177.223 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -72.29 -14.44 61.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 0.0 110.32 -176.049 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.5 p -107.27 19.92 19.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.123 . . . . 0.0 110.015 -177.847 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.509 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.58 151.32 7.97 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 178.917 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.509 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 159.09 98.52 Favored 'Cis proline' 0 C--N 1.361 1.19 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.008 -0.061 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.93 161.82 36.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -178.051 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.68 113.21 25.43 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.466 1.104 . . . . 0.0 109.342 178.079 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.3 mt -82.75 -46.21 13.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 178.055 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mtpt -145.36 148.15 33.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.364 179.421 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -124.55 127.87 48.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 110.318 -179.666 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.94 78.92 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.0 m -127.28 170.53 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.523 0.778 . . . . 0.0 109.314 179.777 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 88.1 p -60.33 140.56 57.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.937 -179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -53.69 -44.77 70.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.25 -179.67 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -54.69 -43.12 72.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -177.056 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.5 m-20 -67.65 -35.96 79.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 -178.534 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.74 -48.68 76.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.32 -178.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.1 mm-40 -68.69 -28.36 66.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.448 1.093 . . . . 0.0 110.374 -177.869 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.62 -51.12 53.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.9 tm? -65.34 -47.17 77.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.116 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 61.8 tttt -53.43 -50.06 66.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -178.611 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -53.99 -39.8 66.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -178.08 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.32 -42.35 93.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.295 -177.167 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.98 -45.28 93.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.481 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 59.0 mt-10 -64.98 -40.13 94.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 110.215 -177.113 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 53.4 mt-10 -56.99 -38.4 73.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.331 -179.558 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.61 -27.82 31.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.603 1.189 . . . . 0.0 109.29 -178.155 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.95 59.53 0.85 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.573 1.171 . . . . 0.0 111.07 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.7 164.64 22.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 0.0 109.226 -178.68 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -102.85 121.21 42.03 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -178.832 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 42.2 t -110.97 162.87 8.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.486 1.116 . . . . 0.0 109.348 -179.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -130.6 131.06 44.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.3 177.07 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 22.0 t -118.13 113.01 40.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 178.596 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.365 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.4 m-85 -112.4 146.17 38.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.638 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -109.33 141.79 41.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.238 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 48.4 t -115.16 113.49 43.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 109.333 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.7 mm -107.5 146.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.313 -179.772 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 11.8 tp -102.05 115.04 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.303 176.73 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -91.92 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -176.427 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -134.34 128.76 34.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -177.44 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.86 -27.87 67.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 177.499 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.42 -156.57 43.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -178.668 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.52 37.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.439 0.729 . . . . 0.0 109.292 -177.516 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -154.63 59.27 0.68 Allowed 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 -179.502 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -28.19 69.58 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -178.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 70.7 t -64.26 -63.3 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 109.292 -177.896 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.32 -36.62 66.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.46 1.1 . . . . 0.0 109.216 -177.613 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 12.1 t -60.45 -58.5 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 -179.569 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 34.8 mt -50.8 -35.85 14.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 0.0 109.284 -178.239 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -66.06 -51.59 56.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.3 179.736 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.56 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.308 -179.789 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 69.3 t -59.17 -74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.374 1.046 . . . . 0.0 109.337 -177.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.2 ptt85 -50.64 -31.94 17.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.105 . . . . 0.0 110.248 -178.045 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.27 -29.24 66.65 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.583 1.177 . . . . 0.0 110.967 -177.225 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -89.28 -22.98 22.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 0.784 . . . . 0.0 109.266 -177.651 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.2 p -116.6 -72.65 0.68 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 110.514 -177.576 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 120.47 16.52 4.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.537 1.148 . . . . 0.0 110.982 -178.521 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 23.4 mt -70.5 153.45 42.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.207 178.663 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.49 141.16 31.78 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.471 1.107 . . . . 0.0 110.996 179.565 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.5 tt -46.16 -45.08 16.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 0.779 . . . . 0.0 109.299 -179.439 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -42.05 97.29 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -178.021 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -64.94 -42.16 94.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.142 . . . . 0.0 110.255 -178.628 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.54 -42.34 98.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 8.1 tppt? -58.36 -54.89 41.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -179.662 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -56.67 -49.43 75.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 -179.102 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.8 tp -48.26 -58.78 4.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.349 -179.297 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 58.7 t -58.82 -40.06 78.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -176.352 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -71.59 -15.12 62.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 110.288 -176.56 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.2 p -106.4 19.62 20.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.007 -177.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.505 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.21 151.66 2.39 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.158 . . . . 0.0 109.325 178.537 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.505 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.01 158.35 99.05 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 120.993 -2.503 . . . . 0.0 110.988 -0.803 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.45 156.53 48.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -178.155 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.93 113.12 25.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.5 mt -82.24 -46.76 13.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 109.314 179.565 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 148.62 33.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.495 1.122 . . . . 0.0 109.227 -179.345 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.7 mt-10 -124.95 128.89 49.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.448 1.093 . . . . 0.0 110.338 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.53 77.37 0.08 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.13 . . . . 0.0 111.058 179.358 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 5.3 m -125.01 168.53 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.793 . . . . 0.0 109.358 178.827 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.7 p -60.02 140.28 56.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.966 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -52.31 -44.61 65.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 -179.228 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.78 -41.77 74.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -176.622 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.8 m-20 -69.44 -36.48 76.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 -177.555 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.08 -48.88 76.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -178.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 29.0 mm-40 -69.16 -23.47 63.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 110.314 -177.554 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -72.31 -51.82 19.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 -179.296 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.3 tm? -65.74 -44.64 85.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.237 -178.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -55.25 -49.96 70.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.385 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 44.6 mttm -52.77 -40.32 63.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 -179.37 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.84 -40.33 91.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.252 -177.201 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.54 -47.08 85.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.291 179.254 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -68.13 -35.97 78.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 110.271 -176.016 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -57.63 -38.19 74.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.07 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.09 -30.53 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.35 60.07 0.71 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.075 179.394 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.73 162.5 27.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 109.263 -179.751 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -99.16 120.41 39.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.33 -178.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 21.3 t -111.1 165.68 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 109.212 -179.261 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -140.17 131.8 27.2 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.097 . . . . 0.0 110.348 177.452 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 32.6 t -113.58 120.52 63.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 0.0 109.229 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 179.752 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 91.0 m-85 -113.32 144.79 42.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.591 1.182 . . . . 0.0 110.996 179.657 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -110.71 144.36 39.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.379 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 50.1 t -119.45 114.35 44.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.105 . . . . 0.0 109.332 -179.571 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -107.15 146.58 13.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.256 -179.755 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -100.37 114.58 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.445 1.091 . . . . 0.0 109.291 176.002 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.0 mmtt -91.83 -57.48 2.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.325 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.54 128.34 29.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -177.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.53 -28.27 68.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.29 178.124 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.4 -162.81 46.08 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.552 1.158 . . . . 0.0 110.982 -178.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.04 38.39 0.89 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 0.728 . . . . 0.0 109.338 -177.805 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 14.1 t-20 -154.5 58.67 0.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 -179.921 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -28.81 70.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.094 . . . . 0.0 109.257 -178.763 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 99.3 t -63.83 -47.64 89.93 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.536 1.147 . . . . 0.0 109.325 -177.233 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.43 -37.35 77.38 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.558 1.161 . . . . 0.0 109.32 -178.558 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 53.2 t -59.5 -59.06 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.376 -179.348 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 63.6 mt -50.57 -36.26 14.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -177.704 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 61.0 mttm -65.36 -53.85 37.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.276 179.46 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -40.05 68.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.252 -179.54 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 71.2 t -60.55 -68.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.373 -179.707 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 mtt-85 -47.4 -33.77 6.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.298 -179.621 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.08 -32.87 62.75 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 110.947 -177.211 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.4 -24.06 25.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 0.768 . . . . 0.0 109.309 -176.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.419 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.5 p -121.44 -76.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 -177.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.419 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.65 21.0 4.43 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.124 . . . . 0.0 111.06 -178.514 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 19.7 mt -69.7 153.67 43.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.776 . . . . 0.0 109.315 179.292 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.3 143.29 26.9 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.508 1.13 . . . . 0.0 110.894 179.446 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.7 tt -40.49 -45.9 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 0.757 . . . . 0.0 109.361 -179.87 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.6 tmmt? -59.3 -67.32 0.39 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.284 -179.074 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 74.6 mm-40 -41.9 -47.63 4.3 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.394 1.059 . . . . 0.0 110.237 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.29 -46.66 89.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -177.183 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 57.0 tttm -55.93 -54.56 43.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 -179.457 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 64.5 m-20 -54.18 -47.56 71.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.301 -178.326 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 12.4 tp -50.25 -58.42 5.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 -178.626 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 41.5 t -58.85 -40.35 79.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.517 1.136 . . . . 0.0 109.337 -177.723 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 27.4 mm-40 -72.98 -11.54 60.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 110.302 -175.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 55.7 m -108.33 19.64 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 0.0 109.943 -178.041 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.518 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -51.4 149.96 6.97 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.559 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.518 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.6 Cg_endo -74.96 159.3 98.2 Favored 'Cis proline' 0 C--N 1.361 1.192 0 C-N-CA 120.973 -2.511 . . . . 0.0 111.071 -0.56 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.63 160.08 40.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 -177.341 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.26 113.17 25.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.8 mt -82.99 -45.92 13.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 179.02 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt -145.23 149.51 35.03 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.167 . . . . 0.0 109.317 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 -126.18 127.9 46.42 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.617 1.198 . . . . 0.0 110.233 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.91 77.16 0.08 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.536 1.148 . . . . 0.0 110.975 179.882 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 22.5 m -124.85 168.28 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 109.329 178.813 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.7 p -60.25 139.85 57.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 109.994 179.694 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -45.49 67.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.129 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.0 m-20 -56.11 -41.64 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.368 -175.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -70.3 -35.24 73.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.206 -178.174 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.3 -48.77 74.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.328 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -69.4 -24.25 63.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -177.618 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -71.35 -51.39 24.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.688 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.3 tm? -65.02 -44.59 88.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 -179.03 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.8 tttt -54.79 -50.34 68.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 109.339 -179.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -53.28 -39.5 63.97 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.539 1.15 . . . . 0.0 109.342 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.26 -42.48 93.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.399 1.062 . . . . 0.0 109.28 -176.727 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.91 -45.44 92.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 109.291 179.661 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -66.71 -37.25 84.31 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.501 1.126 . . . . 0.0 110.321 -177.182 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 32.2 mm-40 -58.18 -38.45 76.71 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.269 179.385 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.39 -31.36 33.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -178.817 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.02 58.79 0.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 0.0 110.952 179.869 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.22 166.25 18.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 109.269 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -102.33 119.63 39.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.375 -179.624 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -112.22 160.73 11.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 109.255 -179.462 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 16.8 tp10 -131.91 132.3 43.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.255 178.582 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 38.6 t -116.56 116.41 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 109.285 178.384 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.329 -0.248 . . . . 0.0 110.329 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 48.9 m-85 -107.8 143.43 36.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.572 1.17 . . . . 0.0 111.007 179.402 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -111.69 136.71 50.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.884 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 49.2 t -111.97 112.79 42.03 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.404 0 O-C-N 124.414 1.071 . . . . 0.0 109.228 -179.018 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 5.5 mt -108.19 148.02 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.366 179.272 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.29 119.17 38.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 0.0 109.302 176.586 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -91.57 -58.85 2.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 109.246 -178.101 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.68 126.82 24.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -178.419 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.99 -25.72 67.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.008 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.96 -156.49 47.54 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.467 1.104 . . . . 0.0 110.885 -179.22 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 39.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.295 -177.42 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.3 t-20 -153.13 54.77 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.335 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.1 tttt -60.26 -25.81 65.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.318 -178.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 92.0 t -65.08 -62.48 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.5 -44.75 72.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.272 -178.287 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 45.4 t -55.91 -62.06 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -178.574 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.7 mm -48.89 -36.46 8.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.43 1.082 . . . . 0.0 109.308 -177.621 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 20.5 mtpp -65.5 -52.42 52.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.3 -44.42 75.74 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.066 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 68.9 t -59.46 -71.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.362 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 2.8 ttt-85 -48.81 -32.43 8.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.23 -178.29 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.23 -32.37 62.84 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -177.107 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.8 -22.05 26.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.545 0.791 . . . . 0.0 109.285 -177.077 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 81.6 p -117.93 -75.36 0.58 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 -177.833 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.15 20.92 4.65 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.459 1.1 . . . . 0.0 110.99 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 9.9 mt -69.03 153.97 42.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.287 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.82 145.12 25.47 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.592 1.183 . . . . 0.0 110.969 179.443 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 7.0 tp -40.89 -48.23 3.09 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 0.761 . . . . 0.0 109.329 179.852 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 41.4 tttm -59.36 -65.6 0.65 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 -179.139 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -40.58 -47.38 2.7 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.597 1.186 . . . . 0.0 110.264 -178.154 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.14 -47.25 85.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -178.263 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -55.57 -55.61 29.96 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 0.0 109.328 -179.747 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -55.31 -48.65 73.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.331 -177.817 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.83 -59.57 3.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.782 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.3 t -58.94 -38.96 76.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.237 -177.059 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -70.8 -14.54 62.46 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.502 1.126 . . . . 0.0 110.363 -176.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 67.8 m -105.88 21.14 17.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.971 -177.795 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.514 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.34 149.68 5.22 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.037 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.514 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 158.73 98.82 Favored 'Cis proline' 0 C--N 1.361 1.2 0 C-N-CA 120.9 -2.542 . . . . 0.0 110.935 -0.805 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.8 158.52 44.19 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 -178.214 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.38 116.71 29.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.339 178.311 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 42.3 mt -82.23 -47.45 12.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.371 1.044 . . . . 0.0 109.298 178.896 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -144.42 151.41 39.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 -179.119 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.5 mt-10 -133.24 124.81 28.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.08 58.22 15.2 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 110.994 178.632 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 35.7 m -117.19 163.67 14.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.51 0.771 . . . . 0.0 109.249 178.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 96.0 p -61.26 145.13 52.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 109.946 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 18.4 tttm -58.21 -40.62 82.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -178.725 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -56.5 -40.26 74.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.583 1.177 . . . . 0.0 109.361 -177.829 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 76.9 m-20 -72.45 -35.39 68.27 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.504 1.127 . . . . 0.0 109.361 -177.53 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.56 -49.68 70.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 109.21 -179.297 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -69.41 -24.84 63.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.324 -176.261 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.99 -53.42 26.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -177.543 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . 0.402 ' O ' HD23 ' A' ' 110' ' ' LEU . 17.1 tp -68.48 -39.86 81.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.231 -178.667 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 3.2 tmmt? -55.46 -49.58 72.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.448 1.093 . . . . 0.0 109.244 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.3 mttt -54.27 -40.25 67.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.693 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.31 -40.56 93.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -177.627 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . 0.402 HD23 ' O ' ' A' ' 106' ' ' LEU . 0.5 OUTLIER -62.11 -45.61 92.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 109.35 179.031 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -66.42 -38.76 88.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.309 -177.006 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.8 mt-10 -57.04 -36.69 70.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 110.257 179.508 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.62 -32.97 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.42 58.95 0.64 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.297 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.35 159.93 33.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 -179.313 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -97.96 119.21 36.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.094 . . . . 0.0 110.287 -179.387 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 21.7 t -110.95 166.76 5.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -178.859 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -133.6 130.12 37.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 0.0 110.313 175.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.3 t -118.14 114.5 45.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.291 179.211 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 25.5 mt-10 . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.5 m-85 -110.9 147.84 33.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -109.16 142.16 40.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.406 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 92.5 t -115.63 113.62 43.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.585 1.178 . . . . 0.0 109.342 -179.018 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 71.9 mt -106.79 145.02 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 179.452 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 22.0 tp -99.66 113.26 25.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 176.084 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 10.2 mmtp -89.03 -62.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 1.168 . . . . 0.0 109.316 -175.812 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -138.25 128.61 26.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -177.275 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.67 -25.11 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 178.346 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 74.61 -153.04 45.41 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.56 1.162 . . . . 0.0 111.067 -179.121 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.04 37.72 0.94 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 109.308 -177.665 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -154.63 57.1 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.758 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -63.17 -26.93 69.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 65.2 t -65.36 -62.64 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.83 -39.91 69.06 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 -177.501 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 45.4 t -59.07 -58.29 7.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -178.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 40.5 mt -52.13 -35.91 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -177.755 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 8.4 mttt -65.81 -54.04 32.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.807 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.7 -40.77 69.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -179.332 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 75.6 t -61.43 -68.0 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 0.0 109.354 -179.133 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 3.8 ttp-105 -49.2 -35.22 16.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.1 . . . . 0.0 110.293 -179.26 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.82 -29.31 65.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.92 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.5 -26.92 25.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 0.781 . . . . 0.0 109.26 -176.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 40.3 p -114.12 -73.43 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 110.407 -178.15 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.15 17.78 5.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.14 . . . . 0.0 111.085 -174.679 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 64.2 mt -69.56 152.8 44.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.596 0.821 . . . . 0.0 109.368 -179.304 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.03 144.08 28.33 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 178.633 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 4.3 tp -40.56 -47.49 2.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 0.748 . . . . 0.0 109.308 179.612 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 68.0 tttt -59.65 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.36 -179.596 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 -40.32 -47.54 2.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 110.219 -178.393 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.27 -47.42 86.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 -177.832 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.4 tppp? -55.73 -54.6 42.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.61 -48.24 72.43 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.555 1.159 . . . . 0.0 109.248 -178.522 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.9 tp -47.81 -60.64 2.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.348 -178.773 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.7 t -59.07 -38.88 76.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -177.221 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -69.61 -16.17 63.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 -176.922 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.7 m -106.69 20.86 18.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.979 -177.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.506 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.54 150.1 9.7 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.094 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.506 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.05 158.59 98.85 Favored 'Cis proline' 0 C--N 1.359 1.129 0 C-N-CA 121.036 -2.485 . . . . 0.0 110.93 -0.607 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.16 158.99 43.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -178.162 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.66 113.34 25.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.305 178.811 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.8 mt -81.47 -47.7 12.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.094 . . . . 0.0 109.295 179.32 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.0 mtmt -144.24 150.84 38.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 179.752 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -125.4 128.52 48.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 -178.798 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.51 78.42 0.06 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.019 179.485 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 18.3 m -125.72 169.5 17.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.282 178.548 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.8 p -60.81 139.18 58.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.967 179.535 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 8.1 tttt -52.92 -44.7 67.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.28 -179.181 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -55.48 -42.28 74.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.621 1.2 . . . . 0.0 109.289 -176.633 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 84.0 m-20 -68.56 -36.61 79.0 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 -179.238 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -61.87 -48.76 79.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -25.73 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 -177.007 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.91 -51.38 33.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 1.075 . . . . 0.0 109.276 -179.159 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.7 tm? -65.05 -45.73 84.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.322 -179.163 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -55.5 -50.3 70.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.403 -178.775 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 41.3 mttt -53.11 -41.06 64.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.248 -178.524 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.04 93.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -176.293 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.49 -45.85 88.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.397 1.06 . . . . 0.0 109.368 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -66.3 -37.2 84.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.616 1.198 . . . . 0.0 110.277 -177.424 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 35.5 mm-40 -58.48 -38.3 77.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 179.538 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.63 -29.32 30.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 101.27 58.8 0.81 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 179.506 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.11 158.68 37.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 0.74 . . . . 0.0 109.311 -179.4 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -93.78 119.88 33.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.438 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . 0.456 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -113.4 161.04 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 0.0 109.298 -179.244 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . 0.456 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 17.2 tt0 -135.91 133.19 37.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.246 178.004 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 26.4 t -110.57 121.25 63.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.184 . . . . 0.0 109.31 179.475 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.4 tttt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.211 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.4 mt-10 . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 110.278 -0.268 . . . . 0.0 110.278 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 80.5 m-85 -111.21 143.82 41.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 110.992 179.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.8 m-20 -110.22 141.73 42.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.28 179.25 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 47.3 t -115.81 112.32 39.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.339 -179.645 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 25.9 mt -108.1 147.95 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 15.1 tp -104.43 117.16 33.5 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 176.664 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -93.8 -56.9 2.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -176.797 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.93 128.66 30.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.41 1.068 . . . . 0.0 109.317 -178.65 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -67.18 -28.88 68.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.333 178.384 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 82.52 -164.56 43.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -178.568 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.65 37.95 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 109.362 -178.217 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 21.5 t-20 -154.35 61.81 0.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.343 179.658 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.0 ttpt -63.97 -29.68 70.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.261 -177.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 73.4 t -63.8 -62.26 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.321 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.3 -40.13 67.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.31 -178.543 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 42.0 t -57.9 -58.48 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.123 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 33.0 mt -51.13 -36.03 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -176.892 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 10.2 mttm -66.3 -54.15 28.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.59 -41.72 70.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.272 -179.241 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 31.5 t -60.62 -69.31 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.386 1.054 . . . . 0.0 109.333 -179.085 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 22.9 ttp180 -47.89 -33.56 7.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 110.275 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -73.75 -34.2 56.75 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.491 1.12 . . . . 0.0 111.08 -177.839 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.69 -23.43 29.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 0.731 . . . . 0.0 109.284 -176.176 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.418 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.8 p -115.88 -76.44 0.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.368 -177.732 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.418 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.71 18.08 5.34 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.482 1.114 . . . . 0.0 110.985 -177.886 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 82.4 mt -69.16 153.58 43.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.329 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.58 143.9 26.85 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.52 1.137 . . . . 0.0 111.031 178.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 79' ' ' GLY . 0.1 OUTLIER -40.49 -47.32 2.62 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.512 0.772 . . . . 0.0 109.275 -179.659 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 46.9 tttp -59.56 -66.26 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.213 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 52.8 mm-40 -41.23 -47.09 3.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.318 -177.71 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.07 -47.31 85.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.405 1.065 . . . . 0.0 109.303 -177.736 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 28.4 tptt -57.0 -55.37 35.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 -179.748 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.6 m-20 -54.45 -45.21 73.04 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -178.084 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 16.4 tp -55.08 -53.75 51.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.676 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.5 t -58.16 -41.97 82.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.379 1.049 . . . . 0.0 109.211 -177.773 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -77.52 -8.02 57.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -176.753 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 69.9 m -105.51 17.38 23.97 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.599 1.187 . . . . 0.0 110.027 -179.066 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.514 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.49 150.06 86.68 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 0.0 109.302 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.514 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.01 155.55 99.96 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.969 -2.513 . . . . 0.0 110.963 0.146 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.77 146.69 20.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.366 1.041 . . . . 0.0 109.364 -179.017 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -74.51 136.15 42.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.321 178.778 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.8 mt -99.96 -38.38 8.62 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 177.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.7 mtpp -145.86 149.25 33.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.169 . . . . 0.0 109.18 -178.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -127.84 127.2 43.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 50.09 69.21 1.12 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 178.899 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.5 m -118.91 164.41 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 178.912 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 89.8 p -59.47 139.6 56.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.964 -179.191 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 26.6 tptp -52.47 -44.84 65.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.373 -179.781 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 77.8 m-20 -55.01 -42.35 72.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 66.9 m-20 -69.68 -35.84 75.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -178.089 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.8 -48.87 75.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.367 -179.107 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 -68.63 -31.8 71.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 110.351 -177.691 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.51 -49.92 67.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.531 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -65.46 -51.68 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.277 -178.115 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.54 -49.71 35.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 -179.888 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 20.2 mttm -53.86 -39.32 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -178.758 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.44 -41.67 93.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.281 -177.821 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.13 -44.63 96.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 109.369 179.108 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 -65.33 -39.12 92.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.284 -177.45 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -56.56 -36.91 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.301 178.839 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.4 -33.16 28.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.398 1.061 . . . . 0.0 109.226 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.2 59.83 0.72 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -127.68 170.96 12.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.393 0.701 . . . . 0.0 109.291 -178.451 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -107.39 120.79 43.14 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 84.9 t -113.6 162.28 11.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -178.041 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 -136.04 131.47 34.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 177.775 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 83.9 t -108.85 124.7 65.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.175 -178.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 10.5 tptt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.267 179.229 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.2 mt-10 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -116.43 163.7 15.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.063 . . . . 0.0 111.035 178.841 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -103.34 141.21 36.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.605 1.191 . . . . 0.0 109.273 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 70.4 t -107.23 110.95 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 -178.676 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 74.5 mt -108.66 148.22 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.888 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 3.1 tm? -105.37 115.14 29.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.343 175.622 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.5 mtpm? -87.7 -61.19 1.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -176.474 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.18 127.59 26.57 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 -178.603 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.38 -26.33 67.96 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.439 1.087 . . . . 0.0 109.245 179.027 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.1 -159.09 46.88 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.493 1.12 . . . . 0.0 111.082 -179.036 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.47 37.19 0.9 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -177.554 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -154.01 57.98 0.72 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.575 1.172 . . . . 0.0 109.342 -179.11 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 ttpt -63.62 -26.36 68.64 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 1.09 . . . . 0.0 109.374 -178.406 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 51.9 t -64.5 -45.34 95.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -177.671 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.62 -42.24 71.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -177.876 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 70.6 t -57.9 -58.94 4.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.409 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 44.6 mt -49.69 -36.67 11.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.425 1.078 . . . . 0.0 109.387 -177.131 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 43.6 mttm -65.22 -53.55 42.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 109.256 179.466 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.46 -41.96 70.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.412 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 89.8 t -60.07 -70.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.373 0 O-C-N 124.422 1.076 . . . . 0.0 109.32 -179.525 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 64.3 mtp85 -47.11 -33.26 4.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.272 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.19 -35.06 60.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.523 1.139 . . . . 0.0 111.068 -177.704 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.86 -23.52 28.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.292 -176.699 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.409 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 73.1 p -119.89 -76.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.369 -177.856 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.409 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.6 22.3 4.06 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.436 1.085 . . . . 0.0 111.019 -178.144 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 80.1 mt -68.89 153.46 43.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.572 0.807 . . . . 0.0 109.288 -179.885 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.72 145.16 24.95 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.452 1.095 . . . . 0.0 110.941 179.21 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 79' ' ' GLY . 3.8 tp -40.28 -48.4 2.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.777 . . . . 0.0 109.268 179.884 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 19.1 tptp -59.73 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 0.0 109.375 -178.866 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.2 -47.88 3.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 -177.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.32 -47.07 87.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -177.553 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 6.2 tppt? -56.1 -55.16 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.435 1.084 . . . . 0.0 109.303 -179.384 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -55.31 -48.74 73.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -177.753 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.81 -59.47 3.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 -178.55 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.1 t -58.78 -39.65 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -176.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -70.85 -14.63 62.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 -177.136 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 63.9 m -107.11 20.86 18.41 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.507 1.129 . . . . 0.0 110.044 -178.19 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.511 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -58.04 152.19 41.23 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.546 1.154 . . . . 0.0 109.235 178.796 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.511 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.03 159.41 98.02 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 121.021 -2.491 . . . . 0.0 110.938 0.301 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -154.8 145.13 22.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -178.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.33 138.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 177.361 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 11.1 mp -110.07 -31.35 7.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.176 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.4 mtpt -146.79 148.48 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.834 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 43.5 mt-10 -122.8 128.66 50.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.088 . . . . 0.0 110.335 -179.673 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.34 77.39 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 110.984 179.164 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 17.9 m -119.26 164.51 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 109.348 179.046 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.65 141.96 46.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.45 1.094 . . . . 0.0 110.009 -178.888 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 16.2 tttp -54.1 -44.38 71.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.569 1.168 . . . . 0.0 109.313 -179.499 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -55.14 -39.81 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.307 -177.128 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 55.8 m-20 -72.92 -32.45 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 -177.901 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.7 -49.3 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.24 -28.04 64.94 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.477 1.111 . . . . 0.0 110.297 -178.17 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.98 -50.89 52.97 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 -179.22 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.5 tm? -67.28 -44.47 79.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 1.077 . . . . 0.0 109.276 -178.421 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 25.3 ttpp -55.64 -50.23 70.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.393 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 13.9 mmmt -53.44 -40.38 65.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.272 -178.187 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.91 92.01 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -176.289 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.72 -45.23 90.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.521 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.0 mt-10 -64.59 -39.04 93.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 110.267 -177.889 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 -56.49 -36.45 69.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 110.384 178.724 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.1 -29.15 34.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.093 . . . . 0.0 109.331 -178.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.23 22.12 8.45 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.531 1.144 . . . . 0.0 110.982 179.433 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -90.77 167.08 12.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.786 . . . . 0.0 109.317 -179.463 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -107.08 122.35 46.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.221 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . 0.454 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.12 161.25 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.38 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . 0.454 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 7.5 tp10 -139.09 129.37 25.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 177.764 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 40.1 t -104.82 124.11 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 178.317 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 68.1 mttt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.965 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.4 m-85 -108.17 142.79 37.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.606 1.191 . . . . 0.0 111.061 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -111.34 134.79 52.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.362 1.039 . . . . 0.0 109.274 179.623 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 48.7 t -109.67 114.21 46.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 0.0 109.368 -179.484 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.7 mp -105.96 147.09 11.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.441 1.088 . . . . 0.0 109.238 179.869 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 3.4 tm? -102.49 115.08 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 177.248 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.7 mmmt -89.05 -61.65 1.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.304 -176.843 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.71 128.17 22.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -178.704 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.91 -25.91 68.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 179.017 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.81 -154.56 45.36 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.485 1.116 . . . . 0.0 110.867 -179.208 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.03 38.7 0.97 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 -178.092 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -154.53 55.65 0.69 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.903 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -26.45 67.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 -178.069 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -63.63 -62.84 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.33 -177.045 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.0 -44.07 70.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -177.886 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 48.6 t -56.18 -62.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.578 1.173 . . . . 0.0 109.294 -179.021 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 24.3 mt -48.73 -36.52 7.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.179 . . . . 0.0 109.231 -177.379 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 85.3 mttt -65.51 -52.62 51.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.276 -179.16 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.13 -44.11 78.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 -179.817 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 88.6 t -57.41 -71.39 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -48.98 -32.12 8.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -178.912 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.09 -31.62 63.96 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.49 1.119 . . . . 0.0 110.99 -177.141 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.19 -21.69 25.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.739 . . . . 0.0 109.344 -177.187 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 74.8 p -118.05 -74.56 0.6 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 0.0 110.327 -177.796 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.19 20.74 4.31 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.482 1.114 . . . . 0.0 111.038 -177.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 59.6 mt -70.02 154.03 42.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 0.72 . . . . 0.0 109.331 179.216 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.7 145.47 24.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.555 1.159 . . . . 0.0 110.982 179.361 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 6.6 tp -40.73 -48.94 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 0.785 . . . . 0.0 109.299 179.638 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -59.11 -65.36 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.167 . . . . 0.0 109.323 -179.615 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -40.58 -46.39 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 0.0 110.331 -177.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.94 -47.25 84.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -177.899 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 24.3 ttpt -56.82 -54.27 48.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.589 1.181 . . . . 0.0 109.336 -179.757 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -54.87 -48.7 72.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -178.093 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.9 tt -47.88 -59.3 3.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.542 1.151 . . . . 0.0 109.248 -179.755 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 46.9 t -58.63 -39.21 75.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -177.2 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 77.8 mt-10 -70.58 -15.37 62.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.268 -176.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 66.4 p -106.15 20.99 18.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 0.0 109.968 -178.457 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.514 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.8 151.5 4.26 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 0.0 109.234 178.847 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.514 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.97 159.56 97.83 Favored 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.008 -0.191 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.62 159.04 43.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -177.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.48 113.38 25.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 177.83 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.3 mt -82.25 -47.63 12.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 178.755 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.6 mtpt -144.8 150.38 37.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 59.9 mt-10 -133.24 124.63 27.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.399 1.062 . . . . 0.0 110.263 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 56.39 61.37 7.55 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 178.796 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 31.6 m -118.98 164.96 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 0.751 . . . . 0.0 109.259 179.044 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.6 p -59.76 142.6 52.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.0 -179.366 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -58.82 -41.91 87.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -178.766 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -58.99 -43.05 91.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -176.835 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -69.64 -40.13 76.72 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.579 1.175 . . . . 0.0 109.246 -178.16 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -60.66 -47.17 87.43 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 -178.694 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 -71.55 -30.89 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -176.13 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.61 -51.82 63.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.204 -176.901 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -68.2 -50.54 53.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.477 1.11 . . . . 0.0 109.378 -179.591 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 5.5 ttpt -46.58 -49.2 19.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 179.289 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 31.7 mttp -56.8 -40.8 76.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.589 1.18 . . . . 0.0 109.294 -176.912 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.64 -44.76 85.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.228 -177.553 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 8.4 mp -64.36 -40.13 95.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 1.181 . . . . 0.0 109.272 -178.525 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 44.1 mt-10 -65.68 -43.07 90.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 110.355 -179.876 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.7 mt-10 -56.0 -33.72 65.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 178.723 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.62 -21.89 37.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.541 1.151 . . . . 0.0 109.351 -178.07 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 96.91 57.83 1.07 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 178.577 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.53 150.02 51.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 109.296 177.859 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 42.0 tt0 -89.75 119.18 29.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.337 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 16.0 t -115.21 159.79 14.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -128.72 133.08 48.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.342 177.742 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.2 t -117.12 112.54 39.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 179.402 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.9 ptmm? . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.24 -0.281 . . . . 0.0 110.24 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.7 m-85 -144.6 138.79 27.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.971 -179.814 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -107.34 134.58 50.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 78.0 t -108.24 111.64 36.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.663 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 6.6 mt -107.28 148.06 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.341 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -104.34 113.29 26.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 177.201 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 6.9 mttp -87.85 -57.76 2.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.234 -175.728 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.38 126.51 21.2 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -177.531 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.16 -25.33 67.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 178.347 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.43 -156.71 48.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 -178.471 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.79 38.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 109.344 -178.46 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -152.24 55.37 0.82 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.244 -179.829 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.8 ttmm -59.75 -29.62 68.29 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.23 -178.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.2 t -64.08 -60.42 2.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -177.284 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.85 -42.66 72.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -178.329 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 54.2 t -57.42 -60.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -178.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 39.4 mt -49.51 -36.52 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 109.226 -177.077 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 92.7 mttt -65.51 -53.81 37.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.391 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.39 -42.55 70.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.693 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 64.8 t -59.06 -70.73 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.244 -178.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 5.2 ttp180 -47.58 -33.55 6.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -178.641 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.46 -34.17 60.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.495 1.122 . . . . 0.0 110.97 -177.58 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.33 -22.65 28.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.439 0.729 . . . . 0.0 109.257 -176.481 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.6 p -118.51 -76.25 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.336 -177.543 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.63 21.33 4.34 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.392 1.057 . . . . 0.0 111.005 -178.194 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 85.2 mt -69.78 154.59 41.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 0.767 . . . . 0.0 109.331 178.597 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.23 144.24 24.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.528 1.143 . . . . 0.0 110.995 178.649 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.3 tt -40.55 -48.17 2.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 0.748 . . . . 0.0 109.255 -179.429 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -59.84 -66.39 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.39 -179.099 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 64.9 mm-40 -41.25 -47.98 3.48 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.295 -177.471 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.42 -47.14 87.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -177.52 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 70.0 tttt -56.97 -54.3 48.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.285 -179.319 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -52.92 -44.28 66.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 109.354 -178.615 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.7 tt -53.92 -54.05 44.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -177.323 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.8 t -58.65 -42.39 84.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 -177.566 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -75.62 -7.22 53.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -176.768 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 62.2 m -107.73 17.12 22.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.076 -179.812 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.506 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -55.18 150.06 23.04 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.199 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.506 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.91 156.87 99.88 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.985 -2.506 . . . . 0.0 110.978 -0.507 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -148.51 138.39 22.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.302 -178.799 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.5 127.13 31.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 177.709 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.8 mt -92.5 -40.19 10.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.44 1.088 . . . . 0.0 109.31 178.176 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.96 148.73 34.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.127 . . . . 0.0 109.347 -179.888 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 70.7 mt-10 -122.58 129.39 51.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.344 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.67 77.31 0.07 OUTLIER Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.514 1.134 . . . . 0.0 111.029 179.216 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 27.5 m -124.38 168.37 17.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.435 0.727 . . . . 0.0 109.338 178.585 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.1 p -58.91 140.83 54.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 83.4 tttt -55.41 -44.09 75.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.326 -179.785 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.25 -39.13 69.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -177.185 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 62.1 m-20 -73.71 -33.56 64.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.228 -178.52 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.93 -49.61 69.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -178.476 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -69.43 -32.11 70.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 110.277 -177.633 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.42 -49.14 74.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.554 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . 0.415 ' CD1' ' C ' ' A' ' 106' ' ' LEU . 2.4 tm? -67.94 -43.74 78.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.466 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 77.1 tttt -53.73 -51.59 62.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.361 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.441 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.36 -38.29 68.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 109.25 -177.166 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . 0.441 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -63.8 -44.79 92.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.254 -177.579 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.65 -43.81 95.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.392 -179.874 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 -62.54 -41.25 98.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -178.263 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -55.97 -36.26 67.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.343 178.352 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.0 -30.67 39.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.369 -179.185 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.46 21.46 8.77 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.307 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -92.55 155.93 17.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.319 -179.858 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -96.22 120.91 37.35 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.353 -179.89 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . 0.461 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.81 161.61 9.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.393 1.058 . . . . 0.0 109.283 -179.065 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . 0.461 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 30.4 tt0 -130.4 132.84 45.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.145 . . . . 0.0 110.315 178.699 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 95.5 t -109.97 122.89 65.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.351 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.1 mttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.255 -179.634 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 55.5 m-85 -107.16 145.31 32.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.707 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -110.01 130.81 55.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 78.2 t -106.16 112.16 38.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -178.851 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 10.3 mt -107.19 147.75 12.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.352 178.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 16.3 tp -105.18 116.84 32.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.652 1.22 . . . . 0.0 109.263 177.381 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -88.26 -60.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.357 -176.603 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.04 126.05 24.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 109.238 -178.262 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.82 -26.01 66.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 178.344 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.27 -154.01 45.57 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.454 1.096 . . . . 0.0 111.033 -178.608 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.87 38.97 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 0.813 . . . . 0.0 109.313 -177.332 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 6.3 t-20 -153.77 54.96 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.37 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.523 ' NZ ' ' OE2' ' A' ' 88' ' ' GLU . 10.3 ttpt -61.63 -25.77 67.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.156 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.4 t -65.69 -62.23 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 -178.308 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.73 -43.31 72.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.323 -178.161 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 44.8 t -56.36 -60.21 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 -178.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 45.4 mt -50.44 -35.75 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -177.199 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 23.0 mtpp -66.61 -53.2 36.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 109.353 -179.443 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.61 -43.56 72.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 -179.1 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 63.8 t -66.59 -38.0 80.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 0.0 109.328 -179.091 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -48.77 79.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 -178.657 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -66.34 -37.68 93.01 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.132 . . . . 0.0 111.077 179.636 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -65.46 -35.51 81.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -176.535 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.427 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.4 p -118.51 -77.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.422 -177.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.427 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.76 22.95 3.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.449 1.093 . . . . 0.0 110.979 -177.891 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 36.4 mt -69.71 154.71 41.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 0.778 . . . . 0.0 109.375 178.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.75 144.61 26.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 179.085 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.8 tt -41.1 -47.05 3.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 0.0 109.323 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.35 -66.6 0.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -178.889 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.6 -45.25 3.29 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -178.311 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.36 -46.75 85.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -177.785 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 77.7 tttt -55.72 -55.1 36.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.536 1.147 . . . . 0.0 109.268 -179.574 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 14.6 m-20 -56.67 -48.11 78.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 -177.882 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.96 -59.43 3.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.3 t -58.95 -39.14 77.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 -176.766 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . 0.523 ' OE2' ' NZ ' ' A' ' 65' ' ' LYS . 12.4 mm-40 -70.5 -15.76 62.83 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.439 1.087 . . . . 0.0 110.28 -176.337 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 50.5 m -105.03 20.29 19.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.397 1.06 . . . . 0.0 110.001 -178.16 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.511 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -48.69 151.15 2.18 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.293 178.36 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.511 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.94 99.3 Favored 'Cis proline' 0 C--N 1.359 1.102 0 C-N-CA 121.046 -2.481 . . . . 0.0 110.993 -0.447 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.16 156.52 48.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.375 -177.802 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.39 115.14 27.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 177.066 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 31.2 mt -81.92 -48.34 11.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.331 -179.631 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 16.0 mtmt -144.45 152.28 40.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.516 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -133.52 125.26 28.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.273 -178.341 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.43 57.6 18.23 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.466 1.104 . . . . 0.0 110.916 178.156 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -115.26 161.84 13.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.464 0.744 . . . . 0.0 109.345 178.677 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 85.9 p -57.15 142.99 40.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.042 179.671 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.0 tmtt? -56.78 -44.01 81.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.572 1.17 . . . . 0.0 109.391 -178.915 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -55.96 -38.66 70.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -177.241 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -71.95 -41.99 67.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.293 -178.347 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -58.75 -46.55 87.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.535 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 7.8 tm-20 -68.87 -39.8 79.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.285 -177.228 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -55.19 -49.45 71.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -176.263 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 16.4 tp -69.94 -38.23 76.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.357 -177.562 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 44.3 tttt -54.85 -50.99 67.27 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 179.882 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . 0.49 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.33 -40.69 71.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.121 . . . . 0.0 109.401 -178.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . 0.49 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.52 -40.02 94.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -178.488 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.46 -44.79 95.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 179.485 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 78.6 mt-10 -69.26 -34.24 74.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 110.289 -176.434 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.9 mm-40 -58.08 -39.29 78.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 110.344 178.224 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.07 -30.48 31.29 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.426 1.079 . . . . 0.0 109.242 -178.563 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.31 59.99 0.71 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.527 1.142 . . . . 0.0 110.982 179.583 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.38 159.1 37.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 0.744 . . . . 0.0 109.341 -179.591 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.0 tt0 -98.19 121.3 39.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.558 1.161 . . . . 0.0 110.227 -179.623 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 4.1 t -109.1 165.67 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -177.363 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.9 tt0 -136.87 131.89 33.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 176.926 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 61.3 t -108.8 120.63 60.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 178.364 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.1 ttpm? . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 -179.799 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 69.8 mt-10 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 90.8 m-85 -115.82 147.97 40.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.945 179.187 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -107.58 143.28 36.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.354 179.89 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 58.6 t -112.89 112.19 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.425 1.078 . . . . 0.0 109.289 -179.767 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 4.1 mt -108.74 148.15 12.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.37 179.628 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 4.9 tp -107.04 117.2 33.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 177.481 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -98.59 -47.8 5.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -175.641 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -134.09 129.24 35.7 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.54 1.15 . . . . 0.0 109.359 -178.707 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -74.43 -30.66 62.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.304 179.248 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.46 -165.75 48.66 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.463 1.102 . . . . 0.0 111.038 -178.506 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.96 37.27 0.84 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 0.809 . . . . 0.0 109.332 -177.382 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -153.78 55.71 0.73 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.486 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 3.6 ttpp -64.61 -30.68 71.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 60.9 t -56.04 -51.16 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.319 -178.512 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -67.8 -35.69 79.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -176.71 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 41.7 t -58.91 -60.97 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.216 -179.595 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 31.9 mt -49.29 -36.57 9.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -178.194 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -65.03 -52.83 53.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.03 -41.4 71.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.533 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 80.1 t -61.26 -68.79 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.397 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -48.04 -33.53 8.15 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.418 1.074 . . . . 0.0 110.291 -178.927 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.33 -31.11 63.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 -176.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.96 -22.75 24.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.326 -177.011 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.3 p -120.73 -74.76 0.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 110.451 -177.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.1 22.01 4.33 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -177.806 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.56 153.87 42.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 0.799 . . . . 0.0 109.257 179.171 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.24 144.01 25.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.395 1.059 . . . . 0.0 110.973 179.37 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.56 -47.68 2.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 0.0 109.295 -179.879 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -59.5 -66.13 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.497 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -40.63 -47.83 2.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -178.173 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.74 -47.04 87.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 -177.79 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -56.39 -55.27 35.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 -179.593 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.74 -47.38 77.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -177.832 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.2 tt -49.07 -59.54 3.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 -179.464 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.8 t -58.49 -39.38 74.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.372 -177.047 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -71.64 -15.28 62.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.255 -176.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 75.5 m -104.56 20.3 18.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 0.0 110.095 -178.015 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.516 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.07 150.88 3.84 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.061 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.516 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 157.95 99.31 Favored 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 120.982 -2.507 . . . . 0.0 111.036 -0.283 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.71 159.02 43.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.101 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.76 115.39 27.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 178.701 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 77.5 mt -84.65 -44.54 13.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.25 178.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.1 mmmm -137.46 154.53 49.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 -178.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.9 mt-10 -132.14 124.05 28.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 110.25 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.1 70.79 0.52 Allowed Glycine 0 CA--C 1.532 1.125 0 O-C-N 124.559 1.162 . . . . 0.0 110.911 179.119 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 13.8 m -118.01 162.1 16.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.533 0.784 . . . . 0.0 109.287 178.448 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.4 p -58.07 143.09 44.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.426 1.079 . . . . 0.0 110.014 179.772 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.92 -47.86 52.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.408 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -54.91 -41.81 71.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.33 -175.869 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -69.3 -34.46 74.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.095 . . . . 0.0 109.316 -177.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.59 -48.64 71.63 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 109.337 -179.646 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.48 -27.99 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.272 -177.182 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -68.75 -51.37 42.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.7 tm? -64.75 -45.24 87.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.222 -179.015 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 21.1 ttpp -54.62 -48.26 72.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.756 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 47.3 mttt -54.35 -41.75 69.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -178.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -61.52 -44.87 96.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.267 -178.29 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -60.84 -43.54 98.16 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.411 1.069 . . . . 0.0 109.362 179.774 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -67.45 -36.86 82.02 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.393 1.058 . . . . 0.0 110.299 -177.041 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -57.03 -37.75 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.255 179.36 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.06 -30.82 31.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 0.0 109.304 -179.446 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.55 59.99 0.74 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.556 1.16 . . . . 0.0 110.953 179.753 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.02 166.65 17.98 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 0.745 . . . . 0.0 109.397 -179.169 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 26.0 tt0 -103.97 120.38 40.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.449 1.093 . . . . 0.0 110.335 -179.345 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 18.9 t -108.26 164.78 5.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 0.0 109.271 -177.643 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -134.32 130.72 37.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 176.235 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 92.0 t -106.95 122.74 61.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 179.208 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.9 mttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.066 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.319 -0.252 . . . . 0.0 110.319 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.4 m-85 -107.16 155.61 19.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 111.034 -178.704 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -108.85 135.09 50.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.568 1.168 . . . . 0.0 109.322 178.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 88.3 t -106.8 109.61 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -178.859 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.5 mp -109.29 147.72 13.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.297 178.597 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 10.8 tp -105.97 119.12 38.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 177.319 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.1 mtmt -92.25 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.335 -177.134 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.36 129.78 31.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.581 1.175 . . . . 0.0 109.263 -178.296 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.3 -25.47 66.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 178.442 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.21 -159.13 42.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 0.0 111.055 -179.003 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.62 34.71 0.82 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 0.774 . . . . 0.0 109.311 -176.534 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -154.21 59.97 0.71 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.56 1.163 . . . . 0.0 109.38 -179.466 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.8 ttpt -63.08 -32.19 73.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.355 -176.818 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 49.1 t -64.95 -46.31 92.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.362 -176.615 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.36 -30.99 72.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 109.182 -178.652 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 43.0 t -80.0 -34.78 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -176.599 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 18.3 mt -63.88 -46.62 93.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.408 0 O-C-N 124.402 1.063 . . . . 0.0 109.348 -176.667 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -66.05 -50.17 65.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.365 -179.551 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -41.09 69.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.135 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 18.5 t -60.74 -70.8 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 179.053 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 ttp180 -46.2 -34.45 4.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.269 -178.827 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -74.69 -33.77 55.0 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.46 1.1 . . . . 0.0 110.996 -177.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.52 -25.12 45.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -177.6 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.9 p -112.68 -75.8 0.6 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.447 1.092 . . . . 0.0 110.457 -177.386 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.81 12.92 4.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.473 1.108 . . . . 0.0 110.903 -178.685 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.3 mt -70.18 154.91 41.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 0.767 . . . . 0.0 109.29 178.431 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . 0.418 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -52.59 141.14 28.13 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.476 1.11 . . . . 0.0 110.944 179.728 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.1 tp -39.02 -46.44 1.36 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.53 0.782 . . . . 0.0 109.354 -179.582 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 10.7 tptm -59.4 -68.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 109.238 -179.464 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -39.99 -47.89 2.31 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.483 1.115 . . . . 0.0 110.269 -178.58 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -60.23 -47.81 84.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 -177.106 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttt -57.06 -54.57 45.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 -179.555 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -52.11 -45.51 64.91 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -178.747 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 8.8 tt -53.36 -54.9 29.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.292 -178.54 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 58.7 t -58.23 -42.18 82.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 0.0 109.269 -178.452 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -75.12 -8.18 55.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.334 -176.542 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 68.4 m -106.61 19.97 19.7 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.411 1.069 . . . . 0.0 110.001 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.533 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.27 147.95 73.94 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 179.598 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.533 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.98 156.55 99.91 Favored 'Cis proline' 0 C--N 1.359 1.131 0 C-N-CA 121.069 -2.471 . . . . 0.0 110.978 0.417 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -152.4 141.95 21.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 -178.938 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -72.56 130.4 40.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.412 1.07 . . . . 0.0 109.294 177.833 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.0 mt -95.37 -41.39 9.03 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 178.457 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.3 mmmt -140.34 154.32 46.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 0.0 109.263 -179.851 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.4 mt-10 -127.77 125.46 39.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.057 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.79 78.87 0.05 OUTLIER Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.604 1.19 . . . . 0.0 111.007 179.436 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.6 m -125.32 169.12 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 0.794 . . . . 0.0 109.325 178.637 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.8 p -59.96 139.6 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.26 -44.64 61.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.428 1.08 . . . . 0.0 109.264 -179.58 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.71 -42.52 71.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.319 -176.742 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 78.7 m-20 -66.28 -37.8 86.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.547 1.155 . . . . 0.0 109.276 -178.785 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -62.19 -48.19 81.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.233 179.254 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 49.5 tt0 -67.78 -26.59 66.17 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.571 1.169 . . . . 0.0 110.268 -177.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -70.88 -51.47 26.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.158 . . . . 0.0 109.322 -179.659 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.8 tm? -65.15 -46.45 80.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 -178.545 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 29.7 tttm -54.47 -50.36 67.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 0.0 109.357 -178.763 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 29.3 mtpt -51.94 -40.97 61.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.251 -178.618 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.72 -40.08 88.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.254 -177.042 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.25 -47.3 80.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.668 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.1 mt-10 -67.12 -36.67 82.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.171 . . . . 0.0 110.278 -176.416 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -57.91 -38.06 75.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.173 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.16 -32.16 30.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 0.0 109.319 -178.787 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.63 60.0 0.67 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 -179.722 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.02 164.85 22.34 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.533 0.784 . . . . 0.0 109.371 -178.21 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -102.79 122.56 44.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 110.285 -179.168 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 21.6 t -112.61 165.26 7.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 -177.796 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 12.7 tt0 -134.5 130.81 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.271 177.076 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 59.2 t -112.91 122.22 66.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.565 1.166 . . . . 0.0 109.206 179.409 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 33.8 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.351 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 41.7 mt-10 . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.1 m-85 -115.4 152.51 32.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.593 1.183 . . . . 0.0 110.958 -179.902 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -105.96 139.43 40.51 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.617 1.198 . . . . 0.0 109.269 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 99.3 t -107.07 108.94 26.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 179.14 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.66 146.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 178.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 58.4 tp -107.66 118.28 36.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 109.35 178.491 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.0 mtpm? -95.52 -54.56 3.34 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -177.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.65 123.77 17.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.185 -178.351 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.26 -26.42 67.34 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 177.692 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.94 -162.8 48.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.541 1.151 . . . . 0.0 111.009 -178.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.92 38.29 0.92 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 0.738 . . . . 0.0 109.213 -177.434 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -154.14 56.8 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.34 -179.863 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -25.8 68.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 -178.089 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 81.9 t -59.91 -65.59 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 -177.099 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.16 -40.5 70.71 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -177.265 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.1 t -56.28 -64.13 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.293 -178.591 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 22.2 mt -47.16 -36.36 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -176.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.1 mtmt -65.33 -53.5 42.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.35 -43.64 71.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 85.9 t -58.75 -72.25 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.588 1.18 . . . . 0.0 109.347 -178.862 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 70.8 ttt180 -48.17 -33.12 7.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 110.311 -178.892 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.79 -34.03 62.77 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.491 1.119 . . . . 0.0 110.955 -177.734 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.78 -22.0 29.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.768 . . . . 0.0 109.3 -176.864 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.41 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 78.1 p -118.51 -75.79 0.58 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.56 1.163 . . . . 0.0 110.455 -178.154 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.41 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.34 21.36 4.07 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.465 1.103 . . . . 0.0 110.941 -178.925 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 18.1 mt -70.08 153.89 42.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 0.745 . . . . 0.0 109.251 178.555 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.57 144.55 25.54 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.562 1.164 . . . . 0.0 111.005 179.164 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 79' ' ' GLY . 2.7 tt -40.08 -48.5 2.48 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.47 0.747 . . . . 0.0 109.397 179.882 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 48.6 tttp -59.45 -65.94 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.04 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -41.01 -47.93 3.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.596 1.185 . . . . 0.0 110.23 -177.843 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.48 -47.34 86.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -177.57 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -56.17 -53.94 51.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.465 1.103 . . . . 0.0 109.245 -179.26 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 25.6 m-20 -54.55 -47.05 73.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -177.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -48.94 -59.95 3.17 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.407 1.067 . . . . 0.0 109.293 -179.498 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 89.9 t -58.91 -39.25 77.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.231 -176.93 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 29.5 mm-40 -72.36 -14.8 61.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -176.392 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 33.7 m -103.96 20.53 18.02 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -178.031 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.497 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.83 149.4 89.81 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.204 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.497 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.99 154.58 99.77 Favored 'Cis proline' 0 C--N 1.359 1.12 0 C-N-CA 121.003 -2.499 . . . . 0.0 110.968 -1.096 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.13 148.74 20.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.58 1.175 . . . . 0.0 109.228 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -77.29 138.9 39.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.318 176.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mp -110.05 -32.57 6.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 -179.133 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -145.77 148.81 33.36 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.387 1.054 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -127.51 127.36 43.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 110.319 -179.242 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 49.86 68.58 1.34 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.482 1.114 . . . . 0.0 111.003 178.111 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.0 m -113.95 161.36 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 0.723 . . . . 0.0 109.351 177.88 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 80.7 p -57.31 139.99 51.33 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 0.0 110.007 -179.065 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -55.71 -45.48 77.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.925 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.25 -39.75 70.12 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.623 1.202 . . . . 0.0 109.319 -176.643 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -73.14 -33.69 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.313 -177.333 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.07 -50.45 64.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.395 -179.024 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -71.04 -29.44 65.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -176.156 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.45 -51.43 60.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.883 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 13.1 tp -69.79 -38.51 76.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.867 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 52.9 tttm -56.38 -50.27 72.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.605 1.19 . . . . 0.0 109.33 -179.393 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.05 -42.54 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 -178.747 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.46 -40.4 89.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 -179.219 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 7.5 mt -63.61 -40.83 97.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.608 1.193 . . . . 0.0 109.221 -178.584 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -69.43 -39.24 77.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.115 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -55.22 -34.86 64.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.251 178.861 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.94 -38.06 28.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 -178.634 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 110.73 57.28 0.49 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.561 1.163 . . . . 0.0 110.978 178.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.76 157.95 40.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 0.772 . . . . 0.0 109.257 179.177 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -103.43 118.93 37.87 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.609 1.193 . . . . 0.0 110.264 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 53.4 t -121.18 140.19 46.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -178.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -105.19 133.29 50.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 1.179 . . . . 0.0 110.289 179.841 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 84.7 t -105.89 126.87 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.82 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 8.8 ttpt . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 179.925 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.21 -0.293 . . . . 0.0 110.21 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 92.7 m-85 -114.26 145.51 41.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.434 1.083 . . . . 0.0 111.011 178.712 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -107.75 138.44 43.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.841 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 45.7 t -110.3 111.63 37.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.418 1.074 . . . . 0.0 109.322 -179.315 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.3 mp -107.41 145.74 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.438 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 34.0 tp -102.64 114.17 28.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 176.202 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 13.6 mmmt -91.57 -56.34 3.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.211 -176.381 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.16 126.26 24.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -178.277 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.02 -27.78 68.37 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 178.49 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.85 -162.68 47.04 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.979 -179.374 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.26 37.68 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.416 0.715 . . . . 0.0 109.313 -177.785 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -154.18 58.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.749 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 ttpt -65.2 -31.92 73.34 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.581 1.176 . . . . 0.0 109.232 -178.077 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 44.7 t -56.83 -53.3 44.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 109.379 -177.306 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.85 -36.93 84.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 39.4 t -58.28 -61.44 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.337 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 64.7 mt -47.71 -36.99 5.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -65.19 -52.2 56.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.836 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.39 -44.52 76.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.365 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 59.7 t -59.27 -74.41 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.257 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 31.3 ptt85 -49.28 -31.11 8.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.386 -178.162 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.73 -32.91 63.68 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.496 1.122 . . . . 0.0 111.004 -177.625 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.29 -21.01 27.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 0.0 109.255 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.8 p -116.97 -74.46 0.6 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 0.0 110.391 -177.873 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.57 21.51 3.61 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.0 110.968 -178.22 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 17.5 mt -70.65 155.01 41.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.487 0.757 . . . . 0.0 109.256 178.523 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.39 146.51 25.03 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.475 1.11 . . . . 0.0 110.986 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.7 tt -41.35 -49.04 3.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.561 0.801 . . . . 0.0 109.391 179.028 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 42.0 tttm -59.03 -63.9 1.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.266 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -40.55 -47.09 2.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -178.808 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.66 -46.55 89.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -177.706 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 ttpt -55.74 -55.47 31.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 22.2 m-20 -55.7 -47.41 76.85 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -178.458 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -47.65 -60.76 2.32 Favored 'General case' 0 C--N 1.322 -0.594 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.362 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.7 t -58.81 -39.52 77.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.28 -176.401 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 20.6 mm-40 -69.77 -16.96 63.39 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.594 1.184 . . . . 0.0 110.264 -176.439 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 56.4 m -100.3 24.93 8.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.036 -177.364 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.517 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.99 145.2 85.2 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 178.662 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.517 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 157.18 99.77 Favored 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.975 -0.055 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -142.2 161.77 37.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.36 -177.594 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -95.14 116.96 29.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 178.184 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 41.7 mt -83.11 -45.62 13.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.329 177.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 13.7 mtpt -144.96 149.51 35.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 -179.4 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.1 mt-10 -123.15 129.7 51.78 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.209 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 39.92 77.5 0.07 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.414 1.071 . . . . 0.0 111.062 179.621 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.6 m -122.89 166.73 17.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 178.918 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -59.16 141.2 54.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 110.023 -179.646 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.8 tmtm? -51.34 -46.25 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 -179.574 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -55.48 -42.18 74.03 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.535 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -69.57 -36.08 75.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 -177.757 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.17 -49.96 72.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.635 1.209 . . . . 0.0 109.376 -179.218 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -68.33 -25.89 65.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.447 1.092 . . . . 0.0 110.244 -177.582 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.37 -51.08 40.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.424 1.078 . . . . 0.0 109.242 -179.389 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.9 tm? -64.84 -46.45 81.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.337 -179.037 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 54.8 tttp -54.69 -50.01 69.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 -178.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -53.07 -40.34 63.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -178.481 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.27 -42.75 92.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.222 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.26 -44.5 96.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.577 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -66.89 -38.55 86.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 110.322 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -56.77 -38.82 73.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.03 -32.03 30.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.348 -178.424 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.22 58.79 0.65 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.465 1.103 . . . . 0.0 111.04 179.784 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.06 161.42 29.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 13.4 tp10 -98.3 119.17 36.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 110.327 -179.27 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . 0.45 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -111.72 161.08 10.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 -179.521 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 1.1 tm-20 -134.91 132.82 38.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.249 178.113 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 45.9 t -109.15 123.39 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 -178.599 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.587 1.179 . . . . 0.0 109.348 179.334 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 54.8 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.31 -0.256 . . . . 0.0 110.31 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -101.8 143.47 31.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 111.025 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 -110.41 122.28 47.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 109.363 -179.883 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 82.9 t -99.46 110.45 26.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.73 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 21.5 mt -106.56 147.92 11.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.354 179.716 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 9.0 tp -106.0 117.54 34.28 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.312 178.101 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 15.3 mmtt -88.75 -61.64 1.66 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 -177.024 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.93 128.12 22.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.32 -177.167 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.24 -25.47 67.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.253 178.289 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.75 -156.04 45.63 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.002 -177.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 37.76 0.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 0.786 . . . . 0.0 109.312 -178.123 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -151.83 56.52 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.409 1.068 . . . . 0.0 109.266 179.928 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . 0.481 ' NZ ' ' OE1' ' A' ' 88' ' ' GLU . 9.2 ttmt -61.85 -29.79 70.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -178.084 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 94.4 t -62.84 -63.86 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -176.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.18 -41.71 68.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 -178.145 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 48.8 t -55.95 -62.48 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -179.524 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 21.9 mt -48.3 -36.3 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.215 -177.036 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 57.4 mttm -65.64 -53.47 41.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.736 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.86 -44.81 74.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.574 1.171 . . . . 0.0 109.307 -179.781 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 77.0 t -57.1 -72.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.903 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 39.3 ttt-85 -47.27 -32.68 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -178.452 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.97 -34.29 62.06 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.088 . . . . 0.0 110.996 -177.65 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.8 -21.63 28.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.582 0.813 . . . . 0.0 109.31 -176.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.2 p -115.83 -75.26 0.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.428 -177.648 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 119.02 19.89 4.23 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.554 1.158 . . . . 0.0 111.015 -178.92 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 50.6 mt -70.18 153.8 42.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.622 0.837 . . . . 0.0 109.27 177.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.37 145.49 27.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 178.547 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.21 -49.31 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 0.813 . . . . 0.0 109.343 179.389 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 8.2 tttm -59.35 -64.69 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.083 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -41.08 -48.02 3.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.253 -178.04 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.34 -46.37 90.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.574 1.172 . . . . 0.0 109.337 -177.738 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -56.6 -54.54 44.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.246 -179.241 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -54.85 -48.01 73.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -178.134 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.55 -58.5 4.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -179.512 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.3 t -58.86 -39.47 77.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 -176.672 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . 0.481 ' OE1' ' NZ ' ' A' ' 65' ' ' LYS . 3.7 mm-40 -70.38 -16.25 62.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.326 -175.402 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 6.4 p -105.25 22.28 15.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.011 -178.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.509 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -54.56 149.28 21.86 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 178.254 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.509 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.05 99.86 Favored 'Cis proline' 0 C--N 1.359 1.099 0 C-N-CA 121.04 -2.483 . . . . 0.0 111.012 0.045 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -147.48 137.18 22.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.771 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.16 127.05 31.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 177.565 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -85.85 -50.83 6.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.251 179.603 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.2 mtmt -143.77 155.17 44.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.351 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 50.3 mt-10 -134.58 126.22 28.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 -177.904 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.51 52.96 31.14 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.406 1.066 . . . . 0.0 110.997 178.143 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.9 m -110.0 159.65 9.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.311 179.155 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -60.44 143.74 52.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 1.087 . . . . 0.0 110.063 -179.785 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.11 -42.4 90.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.317 -178.705 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 95.0 m-20 -57.13 -40.38 77.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.219 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.36 -32.65 60.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 -178.642 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.2 -49.27 74.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.168 . . . . 0.0 109.343 -178.688 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -69.95 -36.08 75.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.27 -177.157 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -61.88 -48.67 79.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 109.245 -178.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . 0.443 ' O ' HD13 ' A' ' 110' ' ' LEU . 1.4 tm? -66.46 -58.34 5.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 109.309 -179.048 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 68.2 tttt -43.64 -48.06 7.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.424 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 11.3 mmmt -56.14 -41.35 75.24 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -64.17 -45.64 87.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 -176.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . 0.443 HD13 ' O ' ' A' ' 106' ' ' LEU . 7.7 mp -64.4 -39.56 94.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 39.1 mt-10 -62.28 -46.5 88.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -55.46 -33.27 63.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.237 179.096 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.99 -22.25 39.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 109.263 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 95.29 57.67 1.19 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.504 1.128 . . . . 0.0 110.981 178.574 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.39 148.24 51.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 0.76 . . . . 0.0 109.334 178.503 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 -87.32 120.09 28.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.288 -179.292 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 98.6 t -114.39 160.84 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.333 -179.085 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 32.4 tt0 -133.97 133.1 40.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 178.454 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 81.4 t -112.34 118.54 58.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.335 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 15.7 tttt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.292 -178.685 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 58.5 mt-10 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.265 -0.272 . . . . 0.0 110.265 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 67.8 m-85 -112.68 151.33 30.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.098 179.424 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -108.17 139.67 42.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.277 179.345 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 79.0 t -108.63 110.73 33.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.706 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 11.9 mt -108.64 147.82 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.23 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 45.6 tp -106.57 118.11 35.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.437 1.086 . . . . 0.0 109.358 178.052 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -93.8 -59.27 2.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 -177.662 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.89 125.89 22.76 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.458 1.099 . . . . 0.0 109.259 -178.274 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.37 -26.1 67.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 1.092 . . . . 0.0 109.277 178.132 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 77.07 -156.32 45.42 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.493 1.121 . . . . 0.0 110.939 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.17 38.45 1.0 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 0.779 . . . . 0.0 109.317 -177.042 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.6 t-20 -153.91 55.96 0.72 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -62.87 -26.71 68.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.08 . . . . 0.0 109.331 -179.241 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -65.57 -55.75 18.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 109.199 -177.074 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -61.97 -42.6 99.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -178.163 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 21.1 t -57.68 -58.96 4.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -178.403 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 41.0 mt -49.91 -35.87 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -176.709 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 89.4 mttt -66.78 -51.91 50.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.849 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.37 -41.55 69.31 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 86.0 t -64.23 -47.27 90.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.08 . . . . 0.0 109.396 -178.632 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -38.25 85.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.43 -31.45 63.29 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.27 -30.06 48.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 0.761 . . . . 0.0 109.274 -176.326 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.428 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 58.1 p -119.17 -75.49 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.334 -179.173 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.428 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 116.24 21.69 4.75 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.442 1.089 . . . . 0.0 110.988 -178.123 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.08 155.3 40.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.594 0.82 . . . . 0.0 109.363 179.262 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.14 144.22 24.4 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.582 1.177 . . . . 0.0 111.017 179.55 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.9 tt -40.16 -47.33 2.37 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 109.308 -179.567 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 14.9 tptt -59.5 -67.49 0.37 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 -179.215 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -40.34 -48.39 2.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -178.576 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.14 -47.27 86.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.413 1.071 . . . . 0.0 109.323 -177.694 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 tptm -55.36 -54.08 48.13 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.587 1.179 . . . . 0.0 109.297 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.98 -47.7 71.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.583 1.177 . . . . 0.0 109.29 -178.829 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.32 -60.6 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.596 1.185 . . . . 0.0 109.31 -179.346 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 85.0 t -59.25 -39.75 79.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.283 -176.778 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 23.7 mm-40 -70.6 -14.88 62.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.604 1.19 . . . . 0.0 110.28 -176.255 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 59.5 p -105.22 22.17 15.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 110.052 -177.868 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.498 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -63.52 150.38 90.21 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.498 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.93 156.75 99.89 Favored 'Cis proline' 0 C--N 1.36 1.176 0 C-N-CA 121.005 -2.498 . . . . 0.0 111.045 -0.929 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.51 150.14 21.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -78.5 140.04 38.61 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.238 177.721 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.0 mp -107.94 -36.46 6.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.082 . . . . 0.0 109.392 179.545 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.9 mtmt -145.66 148.91 33.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.467 1.104 . . . . 0.0 109.366 179.379 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.1 mt-10 -126.15 127.64 46.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.338 -178.818 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 52.03 66.33 2.67 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 177.904 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -112.98 160.9 12.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 0.773 . . . . 0.0 109.289 178.29 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 94.2 p -57.58 140.59 50.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 110.072 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 14.7 tmtt? -54.83 -45.56 74.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.278 -178.543 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -55.3 -40.62 71.3 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.446 1.091 . . . . 0.0 109.241 -176.414 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 59.9 m-20 -72.19 -34.64 68.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.245 -177.189 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.01 -50.07 65.54 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -71.27 -28.99 64.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.426 1.079 . . . . 0.0 110.289 -175.691 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -64.8 -52.12 58.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.393 1.058 . . . . 0.0 109.256 -176.905 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.0 tp -69.64 -38.62 77.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -178.549 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 35.3 tttp -56.01 -49.91 72.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -179.689 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.9 mttm -54.21 -43.68 71.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 -179.225 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.29 -40.41 90.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.148 . . . . 0.0 109.37 -179.035 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 7.6 mt -64.05 -42.18 97.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.442 1.089 . . . . 0.0 109.231 -177.825 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -68.63 -39.33 80.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 0.0 110.299 -179.02 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -55.81 -35.16 66.04 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.461 1.101 . . . . 0.0 110.304 178.352 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.73 -33.45 35.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.3 58.41 0.66 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.04 178.615 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.95 154.47 47.32 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.582 0.813 . . . . 0.0 109.396 178.631 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -98.85 119.61 37.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 110.291 -179.869 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 69.2 t -121.21 142.62 36.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.205 -178.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -107.98 132.96 52.97 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.555 1.16 . . . . 0.0 110.253 179.737 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 93.8 t -107.53 124.86 63.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.054 . . . . 0.0 109.312 179.303 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.7 tptt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.386 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 23.6 mt-10 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 58.9 m-85 -108.0 147.05 31.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 -179.853 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -108.3 129.68 55.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.782 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 77.1 t -104.54 110.31 30.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 -179.587 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.0 mp -109.31 148.57 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 109.38 179.784 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 28.3 tp -106.91 120.91 43.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 178.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.7 mttm -103.51 -46.46 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.331 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -133.51 136.1 44.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -84.11 -31.5 25.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.213 178.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.86 -168.45 51.06 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.031 -179.111 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -87.98 38.22 0.84 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.594 0.82 . . . . 0.0 109.248 -177.145 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -152.7 56.97 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.227 -179.554 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -63.0 -26.1 68.7 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.295 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.78 -51.07 76.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -178.853 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.34 -41.08 94.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 -178.757 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 78.5 t -56.58 -60.4 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -178.843 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.7 mt -48.53 -37.12 7.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.357 -177.29 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 27.5 mtmt -66.14 -53.32 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 -179.245 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.74 -45.18 74.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.233 -178.852 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 52.6 t -60.02 -70.51 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.333 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 46.8 ttt-85 -47.09 -32.49 4.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -178.617 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.15 -34.52 64.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 111.023 -177.433 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.22 -21.3 27.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 0.759 . . . . 0.0 109.326 -177.312 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.423 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 70.5 p -116.37 -76.04 0.58 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.365 -177.808 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.423 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.75 22.03 4.09 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.409 1.068 . . . . 0.0 111.038 -178.781 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 16.1 mt -69.02 154.64 41.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 178.889 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.92 150.79 13.37 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 178.88 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 8.9 tp -44.84 -50.49 10.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 0.776 . . . . 0.0 109.321 -179.499 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -59.8 -63.03 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.14 . . . . 0.0 109.233 -179.353 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 58.1 mm-40 -42.2 -44.67 3.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 110.272 -178.372 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.62 -46.24 86.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.355 -177.421 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 75.1 tttt -57.0 -54.49 46.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.263 -179.709 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 86.5 m-20 -56.73 -46.84 81.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 -178.825 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 2.8 tm? -48.71 -58.55 4.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.445 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 48.7 t -59.39 -39.04 78.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.285 -177.138 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 38.4 mt-10 -71.34 -15.67 62.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -176.834 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 70.5 m -98.7 23.37 8.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 109.983 -177.596 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.53 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.15 146.23 92.53 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.348 178.466 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.53 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.07 154.21 99.48 Favored 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 121.027 -2.489 . . . . 0.0 110.933 0.18 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -153.4 141.57 20.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.489 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -73.1 132.6 43.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 178.207 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 81.9 mt -93.09 -43.3 8.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 177.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.7 mtmt -146.17 149.54 34.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.176 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.4 mt-10 -125.25 127.45 46.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 -179.207 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 53.98 63.8 4.82 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.097 . . . . 0.0 110.982 178.233 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 30.6 m -112.51 160.0 12.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.584 0.814 . . . . 0.0 109.306 178.443 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 98.2 p -57.83 141.76 48.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 179.83 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -45.56 77.71 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -178.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -54.69 -37.45 65.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.589 1.18 . . . . 0.0 109.316 -176.65 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 63.7 m-20 -76.13 -32.57 59.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.352 -177.196 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.58 -50.78 61.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -69.89 -31.99 70.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 110.225 -176.313 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -62.02 -51.14 69.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -177.506 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 14.9 tp -70.01 -38.5 75.97 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -178.855 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 30.4 ttpt -55.5 -50.57 69.59 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.549 1.155 . . . . 0.0 109.248 -179.808 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 84.4 mttt -54.32 -44.5 72.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 -178.656 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.35 -40.31 93.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.367 -178.908 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 9.2 mt -63.29 -42.41 99.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -178.066 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 13.8 mm-40 -68.24 -38.38 81.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.483 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -56.7 -36.17 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.261 178.134 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -79.43 -35.45 40.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 109.325 -178.389 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 106.76 58.0 0.61 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 178.46 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.51 164.92 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.319 178.041 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 21.3 tt0 -110.39 118.06 35.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 0.0 110.238 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 85.3 t -121.17 138.68 50.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.603 1.189 . . . . 0.0 109.323 -178.239 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 7.8 tp10 -98.99 133.13 43.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.243 179.301 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.3 t -108.61 124.7 65.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.591 1.182 . . . . 0.0 109.261 179.707 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 14.3 mtpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.366 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 24.3 mt-10 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 -112.45 142.78 44.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 110.987 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -109.18 139.35 44.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.24 -179.002 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 61.5 t -114.29 113.58 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.233 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.9 mp -108.45 146.85 13.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.568 1.168 . . . . 0.0 109.303 -179.401 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 3.4 tm? -104.18 116.77 32.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 177.373 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 12.5 mtmt -98.24 -54.27 3.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 109.24 -177.214 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.59 122.63 16.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 109.225 -178.376 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.98 -26.27 68.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.298 178.466 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.89 -156.97 46.57 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.496 1.123 . . . . 0.0 110.97 -179.675 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.83 39.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 0.72 . . . . 0.0 109.352 -177.79 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -153.57 57.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.779 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 21.2 tttm -62.15 -27.93 69.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -177.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.7 t -63.46 -63.04 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.443 1.089 . . . . 0.0 109.333 -177.176 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -53.52 -42.05 67.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 -178.128 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 52.4 t -57.29 -60.82 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.625 1.203 . . . . 0.0 109.281 -178.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 29.0 mt -50.32 -36.56 13.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.628 1.205 . . . . 0.0 109.41 -177.752 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -64.76 -53.75 42.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.126 . . . . 0.0 109.349 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.34 -42.58 70.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.227 -179.864 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 92.5 t -58.47 -72.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.57 1.169 . . . . 0.0 109.32 -179.651 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -48.11 -32.43 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 110.24 -178.44 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.16 -33.47 62.05 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.563 1.165 . . . . 0.0 111.052 -177.072 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.03 -23.01 25.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 0.756 . . . . 0.0 109.278 -176.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.8 p -116.93 -75.17 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.386 -177.617 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.03 18.82 4.97 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.549 1.156 . . . . 0.0 111.058 -178.142 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 89.2 mt -70.42 153.69 42.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.412 0.713 . . . . 0.0 109.334 178.75 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.49 143.77 30.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.417 1.073 . . . . 0.0 111.022 179.232 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -40.91 -46.36 2.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 0.776 . . . . 0.0 109.345 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.0 tptp -58.52 -66.16 0.54 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 109.244 -179.091 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -41.96 -45.59 3.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.443 1.089 . . . . 0.0 110.315 -179.08 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.06 -46.27 88.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -177.182 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.3 ttpm? -55.81 -54.46 44.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.502 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -56.57 -48.28 77.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.276 -177.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.5 tt -48.57 -59.33 3.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -178.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 88.7 t -59.3 -39.23 78.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.572 1.17 . . . . 0.0 109.219 -176.39 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -71.11 -15.91 62.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.611 1.194 . . . . 0.0 110.284 -177.212 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.4 m -104.08 21.0 17.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -178.106 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.511 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.28 150.98 4.01 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.365 178.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.511 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.7 Cg_endo -74.98 157.3 99.7 Favored 'Cis proline' 0 C--N 1.359 1.117 0 C-N-CA 121.037 -2.485 . . . . 0.0 111.008 -0.779 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.87 157.87 45.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 -179.019 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.49 113.3 25.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.55 1.156 . . . . 0.0 109.402 178.669 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -83.28 -45.24 14.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.492 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.03 147.63 31.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.387 1.055 . . . . 0.0 109.362 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 -126.14 127.65 46.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.32 179.817 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.79 72.34 0.37 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.423 1.077 . . . . 0.0 110.996 179.249 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.4 m -123.13 167.83 16.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.541 0.789 . . . . 0.0 109.349 179.38 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.5 p -58.84 141.22 53.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.036 179.631 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 13.4 tmtt? -55.69 -44.33 77.26 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.134 . . . . 0.0 109.342 -179.026 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -56.19 -41.28 75.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.23 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -68.66 -37.03 79.31 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.442 1.089 . . . . 0.0 109.251 -177.31 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.86 -48.26 72.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -178.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 40.4 tt0 -71.44 -28.04 63.69 Favored 'General case' 0 C--N 1.327 -0.391 0 O-C-N 124.508 1.13 . . . . 0.0 110.363 -176.273 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.47 -52.11 55.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -177.143 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.6 tp -70.17 -40.08 74.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.263 -178.908 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -53.99 -50.49 66.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.865 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -55.04 -41.98 72.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.018 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.26 -40.52 90.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.659 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 6.9 mt -64.32 -42.71 96.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 -177.537 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.01 -43.84 91.17 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.451 1.094 . . . . 0.0 110.365 -179.81 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -55.43 -35.33 65.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.344 179.024 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.9 -31.79 35.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -178.799 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.02 58.47 0.79 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 178.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.56 157.06 43.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 0.758 . . . . 0.0 109.284 178.396 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 26.3 tp10 -104.06 120.32 40.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 -178.922 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 2.1 t -120.25 153.77 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.595 1.184 . . . . 0.0 109.309 178.623 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 37.7 tt0 -119.05 132.59 56.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 178.48 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 58.2 t -105.2 127.26 60.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 178.645 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -178.874 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 77.6 m-85 -105.36 149.56 25.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 -179.06 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -110.06 123.92 50.54 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 179.206 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 56.9 t -94.19 109.81 22.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.48 1.113 . . . . 0.0 109.384 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 20.2 mt -107.95 147.59 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.162 . . . . 0.0 109.202 -179.278 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 18.8 tp -108.33 121.64 45.33 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.335 176.874 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 45.5 mttm -95.04 -56.27 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -177.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -141.85 122.72 14.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 109.277 -178.096 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.19 -23.49 67.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.351 178.644 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.25 -156.34 48.57 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.456 1.097 . . . . 0.0 110.951 -179.337 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.66 39.2 0.97 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 0.755 . . . . 0.0 109.224 -177.039 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -154.09 54.68 0.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.602 1.189 . . . . 0.0 109.307 179.733 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.3 ttpt -60.55 -24.81 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.609 1.193 . . . . 0.0 109.378 -179.421 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.3 t -64.82 -60.51 2.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -178.812 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.32 -44.84 80.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 -178.215 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 55.8 t -55.48 -60.87 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -178.74 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -48.75 -36.47 7.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -176.908 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 42.4 mttp -65.47 -52.87 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.78 -43.96 73.29 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.43 1.081 . . . . 0.0 109.319 -179.301 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 87.5 t -59.76 -70.75 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.433 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.78 -33.02 6.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.404 1.065 . . . . 0.0 110.254 -178.471 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.41 -33.67 61.17 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.407 1.067 . . . . 0.0 110.993 -177.37 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.57 -21.52 28.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 0.761 . . . . 0.0 109.326 -176.494 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' THR . . . . . 0.405 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.5 p -118.42 -75.25 0.58 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.398 -177.758 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' GLY . . . . . 0.405 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.04 21.32 4.19 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.575 1.172 . . . . 0.0 111.024 -178.513 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.3 mt -69.53 153.48 43.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 0.77 . . . . 0.0 109.315 178.675 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.38 145.33 27.42 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.445 1.09 . . . . 0.0 111.053 178.87 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.1 tt -41.4 -47.82 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 0.737 . . . . 0.0 109.348 179.455 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 12.7 ttpp -58.96 -65.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.328 -179.121 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.9 mm-40 -41.83 -45.29 3.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -178.485 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.2 -46.37 87.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.232 -177.529 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 41.1 tttp -55.73 -54.96 37.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.356 -179.636 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -56.05 -47.82 77.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -178.014 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 6.3 tp -48.68 -60.08 3.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.405 1.066 . . . . 0.0 109.264 -179.043 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.9 t -59.55 -38.89 77.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 -176.788 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -71.07 -15.84 62.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.405 1.066 . . . . 0.0 110.319 -175.339 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.0 p -106.14 20.3 19.18 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.987 -177.431 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' ALA . . . . . 0.511 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.87 151.06 3.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.101 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' PRO . . . . . 0.511 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.93 157.82 99.36 Favored 'Cis proline' 0 C--N 1.361 1.185 0 C-N-CA 121.062 -2.474 . . . . 0.0 110.991 -0.164 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.17 159.98 40.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 -177.383 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.87 116.61 28.93 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 177.302 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 82.6 mt -80.51 -50.24 10.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.239 179.009 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.8 mttt -142.52 156.07 45.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.413 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 61.9 mt-10 -131.73 124.78 30.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.421 1.075 . . . . 0.0 110.312 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 58.04 60.58 8.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 178.481 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 16.7 m -115.72 164.21 12.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 178.785 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 83.3 p -59.2 142.05 52.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.591 1.182 . . . . 0.0 110.015 -179.111 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? -60.78 -42.37 97.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.27 -179.045 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -56.98 -36.33 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -177.66 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -75.94 -35.93 59.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.33 -178.021 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.91 -47.62 77.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 -179.506 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 25.3 tt0 -70.57 -40.01 73.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 110.236 -176.674 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -54.91 -46.22 74.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 -177.098 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 12.3 tp -72.69 -37.68 67.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.283 -178.749 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -54.3 -49.12 70.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.232 -179.52 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 96.0 mttt -56.86 -48.57 77.8 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 -179.495 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.96 85.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.197 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 7.6 mt -63.16 -40.66 98.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -177.116 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -63.23 -44.32 95.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.532 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -56.14 -35.58 67.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.453 1.096 . . . . 0.0 110.312 179.242 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.25 -31.48 38.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.365 -179.063 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 100.76 57.2 0.88 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 178.726 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.63 161.19 31.13 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 0.772 . . . . 0.0 109.32 177.922 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -110.59 119.83 40.43 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 110.214 -179.89 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 2.1 t -121.02 149.55 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.36 178.824 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 38.5 tp10 -117.62 132.47 56.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 110.313 179.793 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 43.2 t -108.62 124.06 64.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.789 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 4.5 tptt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 179.827 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -147.53 66.6 1.12 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.356 179.84 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 mp0 -126.9 129.14 47.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 110.327 179.535 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -94.16 121.22 35.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.284 -179.759 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 6.5 mttm -82.9 87.83 6.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 109.291 -178.751 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 11.9 p -116.76 22.25 12.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.386 177.519 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 -139.85 100.38 3.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.252 179.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 88.5 m-85 -110.23 147.37 33.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -111.98 143.3 43.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 96.4 t -115.12 111.93 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.405 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.0 mt -107.92 148.74 11.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.818 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 44.6 tp -106.82 116.69 32.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 178.034 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 29.3 mttp -91.19 -56.09 3.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -177.396 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.15 127.17 27.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -178.161 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.69 -27.93 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 178.244 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.53 -161.84 46.88 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -178.723 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.14 38.34 0.92 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 -178.006 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 7.6 t-20 -154.56 57.6 0.69 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.542 1.151 . . . . 0.0 109.353 -179.802 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.7 ttmt -62.83 -29.41 70.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.249 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 48.0 t -63.69 -44.82 98.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -177.105 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.5 -39.07 74.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.319 -178.933 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 79.2 t -59.43 -58.99 4.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.434 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -50.26 -36.25 12.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.171 . . . . 0.0 109.302 -177.45 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -65.38 -53.68 39.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.333 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.47 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.385 -179.869 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 78.7 t -59.3 -68.62 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.457 1.098 . . . . 0.0 109.371 -179.152 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.5 ttt85 -47.0 -33.86 5.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.28 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.77 -34.58 59.3 Favored Glycine 0 CA--C 1.528 0.906 0 O-C-N 124.539 1.15 . . . . 0.0 111.004 -177.131 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.76 -24.22 26.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 0.748 . . . . 0.0 109.334 -176.089 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.412 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 76.5 p -120.98 -76.42 0.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.408 -178.002 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.412 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.41 21.82 4.27 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 -177.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 67.7 mt -69.09 153.81 43.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 0.777 . . . . 0.0 109.393 179.873 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.45 145.09 23.95 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.504 1.128 . . . . 0.0 110.962 179.371 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.6 tt -41.53 -47.78 3.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 0.79 . . . . 0.0 109.33 -179.335 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.2 ttpp -59.45 -66.19 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 -178.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -40.86 -47.32 2.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.274 -178.673 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.68 -46.83 88.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 -177.823 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -55.88 -54.97 38.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.386 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.6 -48.0 75.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 -178.401 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 10.1 tp -49.35 -59.79 3.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.5 t -59.19 -40.09 80.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.285 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -72.52 -14.37 61.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 110.247 -176.754 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.7 m -104.85 20.77 18.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.025 -177.543 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.512 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -57.95 150.35 50.22 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 179.102 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.512 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.87 99.35 Favored 'Cis proline' 0 C--N 1.36 1.163 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.106 -0.465 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.81 146.35 20.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.251 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.98 140.38 40.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 178.547 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.5 mp -110.11 -33.19 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 178.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.5 mtpt -146.42 148.32 32.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.8 mt-10 -135.17 124.45 24.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.444 1.09 . . . . 0.0 110.228 -178.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 61.03 56.44 24.02 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.47 1.106 . . . . 0.0 110.951 178.053 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.1 m -112.18 159.2 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.292 179.336 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.64 142.29 45.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.993 -179.387 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -54.5 -45.01 73.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.279 -179.7 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.09 -39.59 66.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.302 -177.24 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 67.8 m-20 -73.9 -32.34 63.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.594 1.184 . . . . 0.0 109.296 -179.024 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.65 -51.93 60.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.556 1.16 . . . . 0.0 109.373 -178.017 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -68.94 -26.37 65.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.311 -177.412 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.6 -50.19 59.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -65.45 -44.95 85.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.578 1.174 . . . . 0.0 109.299 -179.311 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 71.8 tttt -56.46 -50.46 71.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.584 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 25.6 mtmt -53.73 -39.73 65.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 -178.055 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.72 -41.33 92.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.285 -177.577 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.39 -45.66 92.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 109.305 179.614 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 21.3 mt-10 -66.39 -37.5 85.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.258 -176.799 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -57.33 -37.73 72.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.295 178.885 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.04 -30.75 27.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 -178.878 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.78 60.19 0.69 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.332 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.77 168.95 15.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.442 0.731 . . . . 0.0 109.288 -179.712 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -107.39 121.12 43.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.041 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 16.7 t -110.77 167.5 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -178.836 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -137.5 129.98 29.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 110.276 176.769 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 86.0 t -106.03 125.79 61.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.311 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.635 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 63.38 59.0 1.29 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 179.218 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 39.1 mt-10 -104.08 157.73 16.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.248 -179.659 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -84.75 73.49 10.6 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.459 1.099 . . . . 0.0 110.288 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -112.66 105.43 13.6 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 -179.906 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 21.0 p -104.44 -13.11 16.19 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.467 1.105 . . . . 0.0 110.408 179.113 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -108.38 119.37 39.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.329 179.577 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 53.5 m-85 -104.67 155.32 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.963 -178.023 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -110.1 133.01 53.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 178.139 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 80.1 t -110.51 112.01 38.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -178.378 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -106.16 145.3 14.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 178.89 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 5.7 tt -97.14 112.67 24.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 175.736 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.64 -62.29 1.54 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.223 -176.31 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -140.98 127.31 19.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.252 -177.815 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.5 -24.63 67.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 0.0 109.33 178.272 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.48 -154.74 46.17 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.556 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.29 38.5 0.97 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.424 0.72 . . . . 0.0 109.307 -176.799 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -153.96 56.52 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.383 -179.331 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.0 ttpt -63.44 -26.01 68.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.393 -177.634 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 79.1 t -65.27 -64.66 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.429 1.08 . . . . 0.0 109.276 -177.549 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.41 68.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 -178.46 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 44.1 t -56.71 -58.89 3.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.428 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.1 mm -50.29 -35.89 12.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 35.0 mttt -66.0 -52.29 50.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.4 -42.03 73.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.688 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 79.1 t -60.17 -73.59 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.25 -177.521 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 15.4 ptm180 -49.74 -30.95 10.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -178.193 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.2 -33.69 61.77 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.0 111.007 -177.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.48 -22.28 26.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.379 0.693 . . . . 0.0 109.347 -177.185 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.7 p -116.55 -75.77 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 0.0 110.417 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.2 19.28 4.33 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.509 1.13 . . . . 0.0 111.03 -178.124 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.1 mt -69.04 152.49 45.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 0.0 109.282 179.396 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.89 145.6 24.66 Favored Glycine 0 CA--C 1.528 0.901 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 178.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.11 -47.87 3.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.7 ttmp? -59.34 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 -178.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 25.9 mm-40 -41.26 -46.94 3.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.404 -178.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.91 -47.03 86.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -177.737 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 20.9 ttpp -56.33 -55.2 36.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.559 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -55.47 -47.7 75.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.61 1.194 . . . . 0.0 109.213 -178.334 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -49.27 -59.67 3.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.072 . . . . 0.0 109.393 -178.342 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 52.8 t -59.35 -39.76 79.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.239 -177.223 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -72.29 -14.44 61.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 0.0 110.32 -176.049 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.5 p -107.27 19.92 19.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.123 . . . . 0.0 110.015 -177.847 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.509 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.58 151.32 7.97 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 178.917 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.509 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 159.09 98.52 Favored 'Cis proline' 0 C--N 1.361 1.19 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.008 -0.061 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.93 161.82 36.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -178.051 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.68 113.21 25.43 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.466 1.104 . . . . 0.0 109.342 178.079 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.3 mt -82.75 -46.21 13.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 178.055 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mtpt -145.36 148.15 33.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.364 179.421 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -124.55 127.87 48.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 110.318 -179.666 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.94 78.92 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.0 m -127.28 170.53 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.523 0.778 . . . . 0.0 109.314 179.777 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 88.1 p -60.33 140.56 57.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.937 -179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -53.69 -44.77 70.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.25 -179.67 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -54.69 -43.12 72.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -177.056 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.5 m-20 -67.65 -35.96 79.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 -178.534 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.74 -48.68 76.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.32 -178.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.1 mm-40 -68.69 -28.36 66.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.448 1.093 . . . . 0.0 110.374 -177.869 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.62 -51.12 53.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.9 tm? -65.34 -47.17 77.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.116 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 61.8 tttt -53.43 -50.06 66.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -178.611 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -53.99 -39.8 66.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -178.08 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.32 -42.35 93.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.295 -177.167 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.98 -45.28 93.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.481 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 59.0 mt-10 -64.98 -40.13 94.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 110.215 -177.113 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 53.4 mt-10 -56.99 -38.4 73.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.331 -179.558 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.61 -27.82 31.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.603 1.189 . . . . 0.0 109.29 -178.155 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.95 59.53 0.85 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.573 1.171 . . . . 0.0 111.07 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.7 164.64 22.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 0.0 109.226 -178.68 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -102.85 121.21 42.03 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -178.832 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 42.2 t -110.97 162.87 8.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.486 1.116 . . . . 0.0 109.348 -179.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -130.6 131.06 44.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.3 177.07 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 22.0 t -118.13 113.01 40.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 178.596 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.365 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -81.42 68.61 7.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 109.298 179.898 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -67.78 169.05 10.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.306 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -85.57 111.81 20.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 179.912 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 5.5 mttt -105.19 96.54 6.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.647 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 18.7 p -124.76 16.06 8.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.401 179.778 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -134.73 96.31 3.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 110.266 -178.729 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.4 m-85 -112.4 146.17 38.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.638 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -109.33 141.79 41.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.238 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 48.4 t -115.16 113.49 43.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 109.333 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.7 mm -107.5 146.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.313 -179.772 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 11.8 tp -102.05 115.04 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.303 176.73 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -91.92 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -176.427 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -134.34 128.76 34.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -177.44 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.86 -27.87 67.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 177.499 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.42 -156.57 43.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -178.668 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.52 37.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.439 0.729 . . . . 0.0 109.292 -177.516 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -154.63 59.27 0.68 Allowed 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 -179.502 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -28.19 69.58 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -178.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 70.7 t -64.26 -63.3 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 109.292 -177.896 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.32 -36.62 66.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.46 1.1 . . . . 0.0 109.216 -177.613 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 12.1 t -60.45 -58.5 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 -179.569 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 34.8 mt -50.8 -35.85 14.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 0.0 109.284 -178.239 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -66.06 -51.59 56.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.3 179.736 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.56 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.308 -179.789 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 69.3 t -59.17 -74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.374 1.046 . . . . 0.0 109.337 -177.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.2 ptt85 -50.64 -31.94 17.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.105 . . . . 0.0 110.248 -178.045 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.27 -29.24 66.65 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.583 1.177 . . . . 0.0 110.967 -177.225 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -89.28 -22.98 22.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 0.784 . . . . 0.0 109.266 -177.651 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.2 p -116.6 -72.65 0.68 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 110.514 -177.576 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 120.47 16.52 4.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.537 1.148 . . . . 0.0 110.982 -178.521 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 23.4 mt -70.5 153.45 42.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.207 178.663 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.49 141.16 31.78 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.471 1.107 . . . . 0.0 110.996 179.565 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.5 tt -46.16 -45.08 16.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 0.779 . . . . 0.0 109.299 -179.439 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -42.05 97.29 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -178.021 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -64.94 -42.16 94.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.142 . . . . 0.0 110.255 -178.628 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.54 -42.34 98.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 8.1 tppt? -58.36 -54.89 41.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -179.662 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -56.67 -49.43 75.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 -179.102 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.8 tp -48.26 -58.78 4.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.349 -179.297 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 58.7 t -58.82 -40.06 78.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -176.352 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -71.59 -15.12 62.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 110.288 -176.56 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.2 p -106.4 19.62 20.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.007 -177.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.505 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.21 151.66 2.39 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.158 . . . . 0.0 109.325 178.537 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.505 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.01 158.35 99.05 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 120.993 -2.503 . . . . 0.0 110.988 -0.803 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.45 156.53 48.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -178.155 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.93 113.12 25.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.5 mt -82.24 -46.76 13.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 109.314 179.565 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 148.62 33.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.495 1.122 . . . . 0.0 109.227 -179.345 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.7 mt-10 -124.95 128.89 49.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.448 1.093 . . . . 0.0 110.338 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.53 77.37 0.08 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.13 . . . . 0.0 111.058 179.358 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 5.3 m -125.01 168.53 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.793 . . . . 0.0 109.358 178.827 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.7 p -60.02 140.28 56.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.966 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -52.31 -44.61 65.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 -179.228 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.78 -41.77 74.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -176.622 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.8 m-20 -69.44 -36.48 76.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 -177.555 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.08 -48.88 76.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -178.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 29.0 mm-40 -69.16 -23.47 63.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 110.314 -177.554 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -72.31 -51.82 19.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 -179.296 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.3 tm? -65.74 -44.64 85.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.237 -178.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -55.25 -49.96 70.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.385 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 44.6 mttm -52.77 -40.32 63.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 -179.37 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.84 -40.33 91.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.252 -177.201 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.54 -47.08 85.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.291 179.254 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -68.13 -35.97 78.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 110.271 -176.016 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -57.63 -38.19 74.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.07 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.09 -30.53 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.35 60.07 0.71 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.075 179.394 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.73 162.5 27.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 109.263 -179.751 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -99.16 120.41 39.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.33 -178.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 21.3 t -111.1 165.68 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 109.212 -179.261 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -140.17 131.8 27.2 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.097 . . . . 0.0 110.348 177.452 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 32.6 t -113.58 120.52 63.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 0.0 109.229 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 179.752 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.79 98.25 9.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 -73.76 166.45 23.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.324 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 12.7 mt-10 -85.21 114.14 22.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.913 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -96.38 74.72 2.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.418 1.074 . . . . 0.0 109.222 -179.49 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.6 p -122.71 28.44 7.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.351 179.132 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 -133.5 94.63 3.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.299 -178.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 91.0 m-85 -113.32 144.79 42.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.591 1.182 . . . . 0.0 110.996 179.657 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -110.71 144.36 39.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.379 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 50.1 t -119.45 114.35 44.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.105 . . . . 0.0 109.332 -179.571 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -107.15 146.58 13.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.256 -179.755 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -100.37 114.58 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.445 1.091 . . . . 0.0 109.291 176.002 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.0 mmtt -91.83 -57.48 2.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.325 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.54 128.34 29.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -177.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.53 -28.27 68.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.29 178.124 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.4 -162.81 46.08 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.552 1.158 . . . . 0.0 110.982 -178.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.04 38.39 0.89 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 0.728 . . . . 0.0 109.338 -177.805 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 14.1 t-20 -154.5 58.67 0.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 -179.921 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -28.81 70.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.094 . . . . 0.0 109.257 -178.763 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 99.3 t -63.83 -47.64 89.93 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.536 1.147 . . . . 0.0 109.325 -177.233 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.43 -37.35 77.38 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.558 1.161 . . . . 0.0 109.32 -178.558 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 53.2 t -59.5 -59.06 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.376 -179.348 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 63.6 mt -50.57 -36.26 14.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -177.704 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 61.0 mttm -65.36 -53.85 37.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.276 179.46 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -40.05 68.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.252 -179.54 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 71.2 t -60.55 -68.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.373 -179.707 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 mtt-85 -47.4 -33.77 6.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.298 -179.621 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.08 -32.87 62.75 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 110.947 -177.211 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.4 -24.06 25.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 0.768 . . . . 0.0 109.309 -176.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.419 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.5 p -121.44 -76.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 -177.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.419 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.65 21.0 4.43 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.124 . . . . 0.0 111.06 -178.514 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 19.7 mt -69.7 153.67 43.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.776 . . . . 0.0 109.315 179.292 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.3 143.29 26.9 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.508 1.13 . . . . 0.0 110.894 179.446 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.7 tt -40.49 -45.9 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 0.757 . . . . 0.0 109.361 -179.87 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.6 tmmt? -59.3 -67.32 0.39 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.284 -179.074 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 74.6 mm-40 -41.9 -47.63 4.3 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.394 1.059 . . . . 0.0 110.237 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.29 -46.66 89.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -177.183 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 57.0 tttm -55.93 -54.56 43.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 -179.457 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 64.5 m-20 -54.18 -47.56 71.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.301 -178.326 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 12.4 tp -50.25 -58.42 5.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 -178.626 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 41.5 t -58.85 -40.35 79.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.517 1.136 . . . . 0.0 109.337 -177.723 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 27.4 mm-40 -72.98 -11.54 60.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 110.302 -175.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 55.7 m -108.33 19.64 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 0.0 109.943 -178.041 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.518 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -51.4 149.96 6.97 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.559 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.518 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.6 Cg_endo -74.96 159.3 98.2 Favored 'Cis proline' 0 C--N 1.361 1.192 0 C-N-CA 120.973 -2.511 . . . . 0.0 111.071 -0.56 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.63 160.08 40.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 -177.341 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.26 113.17 25.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.8 mt -82.99 -45.92 13.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 179.02 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt -145.23 149.51 35.03 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.167 . . . . 0.0 109.317 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 -126.18 127.9 46.42 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.617 1.198 . . . . 0.0 110.233 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.91 77.16 0.08 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.536 1.148 . . . . 0.0 110.975 179.882 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 22.5 m -124.85 168.28 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 109.329 178.813 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.7 p -60.25 139.85 57.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 109.994 179.694 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -45.49 67.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.129 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.0 m-20 -56.11 -41.64 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.368 -175.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -70.3 -35.24 73.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.206 -178.174 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.3 -48.77 74.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.328 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -69.4 -24.25 63.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -177.618 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -71.35 -51.39 24.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.688 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.3 tm? -65.02 -44.59 88.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 -179.03 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.8 tttt -54.79 -50.34 68.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 109.339 -179.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -53.28 -39.5 63.97 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.539 1.15 . . . . 0.0 109.342 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.26 -42.48 93.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.399 1.062 . . . . 0.0 109.28 -176.727 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.91 -45.44 92.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 109.291 179.661 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -66.71 -37.25 84.31 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.501 1.126 . . . . 0.0 110.321 -177.182 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 32.2 mm-40 -58.18 -38.45 76.71 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.269 179.385 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.39 -31.36 33.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -178.817 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.02 58.79 0.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 0.0 110.952 179.869 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.22 166.25 18.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 109.269 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -102.33 119.63 39.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.375 -179.624 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -112.22 160.73 11.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 109.255 -179.462 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 16.8 tp10 -131.91 132.3 43.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.255 178.582 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 38.6 t -116.56 116.41 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 109.285 178.384 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.249 -0.649 . . . . 0.0 109.249 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -66.87 98.07 0.52 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 109.353 179.761 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -107.33 134.23 50.71 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.452 1.095 . . . . 0.0 110.276 -179.822 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -118.91 134.94 54.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 110.259 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 23.9 tptt -125.11 65.92 1.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 30.5 p -129.79 19.8 5.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.379 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -133.75 93.44 3.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 -179.159 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 48.9 m-85 -107.8 143.43 36.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.572 1.17 . . . . 0.0 111.007 179.402 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -111.69 136.71 50.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.884 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 49.2 t -111.97 112.79 42.03 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.404 0 O-C-N 124.414 1.071 . . . . 0.0 109.228 -179.018 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 5.5 mt -108.19 148.02 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.366 179.272 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.29 119.17 38.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 0.0 109.302 176.586 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -91.57 -58.85 2.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 109.246 -178.101 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.68 126.82 24.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -178.419 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.99 -25.72 67.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.008 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.96 -156.49 47.54 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.467 1.104 . . . . 0.0 110.885 -179.22 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 39.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.295 -177.42 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.3 t-20 -153.13 54.77 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.335 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.1 tttt -60.26 -25.81 65.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.318 -178.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 92.0 t -65.08 -62.48 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.5 -44.75 72.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.272 -178.287 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 45.4 t -55.91 -62.06 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -178.574 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.7 mm -48.89 -36.46 8.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.43 1.082 . . . . 0.0 109.308 -177.621 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 20.5 mtpp -65.5 -52.42 52.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.3 -44.42 75.74 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.066 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 68.9 t -59.46 -71.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.362 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 2.8 ttt-85 -48.81 -32.43 8.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.23 -178.29 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.23 -32.37 62.84 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -177.107 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.8 -22.05 26.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.545 0.791 . . . . 0.0 109.285 -177.077 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 81.6 p -117.93 -75.36 0.58 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 -177.833 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.15 20.92 4.65 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.459 1.1 . . . . 0.0 110.99 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 9.9 mt -69.03 153.97 42.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.287 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.82 145.12 25.47 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.592 1.183 . . . . 0.0 110.969 179.443 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 7.0 tp -40.89 -48.23 3.09 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 0.761 . . . . 0.0 109.329 179.852 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 41.4 tttm -59.36 -65.6 0.65 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 -179.139 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -40.58 -47.38 2.7 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.597 1.186 . . . . 0.0 110.264 -178.154 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.14 -47.25 85.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -178.263 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -55.57 -55.61 29.96 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 0.0 109.328 -179.747 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -55.31 -48.65 73.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.331 -177.817 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.83 -59.57 3.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.782 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.3 t -58.94 -38.96 76.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.237 -177.059 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -70.8 -14.54 62.46 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.502 1.126 . . . . 0.0 110.363 -176.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 67.8 m -105.88 21.14 17.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.971 -177.795 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.514 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.34 149.68 5.22 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.037 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.514 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 158.73 98.82 Favored 'Cis proline' 0 C--N 1.361 1.2 0 C-N-CA 120.9 -2.542 . . . . 0.0 110.935 -0.805 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.8 158.52 44.19 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 -178.214 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.38 116.71 29.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.339 178.311 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 42.3 mt -82.23 -47.45 12.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.371 1.044 . . . . 0.0 109.298 178.896 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -144.42 151.41 39.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 -179.119 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.5 mt-10 -133.24 124.81 28.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.08 58.22 15.2 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 110.994 178.632 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 35.7 m -117.19 163.67 14.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.51 0.771 . . . . 0.0 109.249 178.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 96.0 p -61.26 145.13 52.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 109.946 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 18.4 tttm -58.21 -40.62 82.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -178.725 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -56.5 -40.26 74.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.583 1.177 . . . . 0.0 109.361 -177.829 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 76.9 m-20 -72.45 -35.39 68.27 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.504 1.127 . . . . 0.0 109.361 -177.53 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.56 -49.68 70.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 109.21 -179.297 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -69.41 -24.84 63.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.324 -176.261 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.99 -53.42 26.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -177.543 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . 0.402 ' O ' HD23 ' A' ' 110' ' ' LEU . 17.1 tp -68.48 -39.86 81.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.231 -178.667 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 3.2 tmmt? -55.46 -49.58 72.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.448 1.093 . . . . 0.0 109.244 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.3 mttt -54.27 -40.25 67.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.693 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.31 -40.56 93.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -177.627 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . 0.402 HD23 ' O ' ' A' ' 106' ' ' LEU . 0.5 OUTLIER -62.11 -45.61 92.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 109.35 179.031 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -66.42 -38.76 88.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.309 -177.006 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.8 mt-10 -57.04 -36.69 70.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 110.257 179.508 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.62 -32.97 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.42 58.95 0.64 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.297 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.35 159.93 33.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 -179.313 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -97.96 119.21 36.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.094 . . . . 0.0 110.287 -179.387 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 21.7 t -110.95 166.76 5.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -178.859 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -133.6 130.12 37.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 0.0 110.313 175.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.3 t -118.14 114.5 45.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.291 179.211 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -150.83 84.85 1.35 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.245 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 -83.37 160.06 21.71 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 110.357 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -85.38 144.75 27.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.292 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 42.6 tttp -137.68 77.67 1.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.265 179.693 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 23.4 p -124.34 29.48 6.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.347 179.928 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 25.5 mt-10 -138.37 97.43 3.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.276 -179.69 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.5 m-85 -110.9 147.84 33.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -109.16 142.16 40.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.406 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 92.5 t -115.63 113.62 43.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.585 1.178 . . . . 0.0 109.342 -179.018 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 71.9 mt -106.79 145.02 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 179.452 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 22.0 tp -99.66 113.26 25.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 176.084 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 10.2 mmtp -89.03 -62.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 1.168 . . . . 0.0 109.316 -175.812 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -138.25 128.61 26.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -177.275 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.67 -25.11 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 178.346 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 74.61 -153.04 45.41 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.56 1.162 . . . . 0.0 111.067 -179.121 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.04 37.72 0.94 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 109.308 -177.665 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -154.63 57.1 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.758 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -63.17 -26.93 69.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 65.2 t -65.36 -62.64 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.83 -39.91 69.06 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 -177.501 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 45.4 t -59.07 -58.29 7.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -178.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 40.5 mt -52.13 -35.91 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -177.755 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 8.4 mttt -65.81 -54.04 32.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.807 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.7 -40.77 69.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -179.332 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 75.6 t -61.43 -68.0 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 0.0 109.354 -179.133 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 3.8 ttp-105 -49.2 -35.22 16.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.1 . . . . 0.0 110.293 -179.26 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.82 -29.31 65.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.92 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.5 -26.92 25.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 0.781 . . . . 0.0 109.26 -176.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 40.3 p -114.12 -73.43 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 110.407 -178.15 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.15 17.78 5.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.14 . . . . 0.0 111.085 -174.679 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 64.2 mt -69.56 152.8 44.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.596 0.821 . . . . 0.0 109.368 -179.304 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.03 144.08 28.33 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 178.633 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 4.3 tp -40.56 -47.49 2.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 0.748 . . . . 0.0 109.308 179.612 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 68.0 tttt -59.65 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.36 -179.596 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 -40.32 -47.54 2.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 110.219 -178.393 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.27 -47.42 86.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 -177.832 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.4 tppp? -55.73 -54.6 42.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.61 -48.24 72.43 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.555 1.159 . . . . 0.0 109.248 -178.522 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.9 tp -47.81 -60.64 2.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.348 -178.773 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.7 t -59.07 -38.88 76.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -177.221 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -69.61 -16.17 63.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 -176.922 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.7 m -106.69 20.86 18.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.979 -177.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.506 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.54 150.1 9.7 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.094 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.506 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.05 158.59 98.85 Favored 'Cis proline' 0 C--N 1.359 1.129 0 C-N-CA 121.036 -2.485 . . . . 0.0 110.93 -0.607 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.16 158.99 43.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -178.162 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.66 113.34 25.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.305 178.811 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.8 mt -81.47 -47.7 12.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.094 . . . . 0.0 109.295 179.32 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.0 mtmt -144.24 150.84 38.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 179.752 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -125.4 128.52 48.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 -178.798 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.51 78.42 0.06 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.019 179.485 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 18.3 m -125.72 169.5 17.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.282 178.548 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.8 p -60.81 139.18 58.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.967 179.535 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 8.1 tttt -52.92 -44.7 67.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.28 -179.181 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -55.48 -42.28 74.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.621 1.2 . . . . 0.0 109.289 -176.633 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 84.0 m-20 -68.56 -36.61 79.0 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 -179.238 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -61.87 -48.76 79.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -25.73 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 -177.007 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.91 -51.38 33.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 1.075 . . . . 0.0 109.276 -179.159 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.7 tm? -65.05 -45.73 84.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.322 -179.163 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -55.5 -50.3 70.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.403 -178.775 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 41.3 mttt -53.11 -41.06 64.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.248 -178.524 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.04 93.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -176.293 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.49 -45.85 88.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.397 1.06 . . . . 0.0 109.368 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -66.3 -37.2 84.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.616 1.198 . . . . 0.0 110.277 -177.424 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 35.5 mm-40 -58.48 -38.3 77.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 179.538 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.63 -29.32 30.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 101.27 58.8 0.81 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 179.506 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.11 158.68 37.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 0.74 . . . . 0.0 109.311 -179.4 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -93.78 119.88 33.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.438 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . 0.456 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -113.4 161.04 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 0.0 109.298 -179.244 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . 0.456 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 17.2 tt0 -135.91 133.19 37.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.246 178.004 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 26.4 t -110.57 121.25 63.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.184 . . . . 0.0 109.31 179.475 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.4 tttt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.211 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.455 -0.224 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -86.35 79.41 9.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 48.4 mt-10 -65.51 169.52 5.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.332 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -85.01 146.33 27.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 110.285 -179.894 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.417 ' CG ' ' O ' ' A' ' 51' ' ' LYS . 9.0 pttm -88.53 97.35 11.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.272 -179.826 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 12.4 p -125.54 27.44 6.51 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.59 1.181 . . . . 0.0 110.428 179.74 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.4 mt-10 -133.48 96.98 3.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 0.0 110.278 -179.602 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 80.5 m-85 -111.21 143.82 41.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 110.992 179.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.8 m-20 -110.22 141.73 42.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.28 179.25 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 47.3 t -115.81 112.32 39.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.339 -179.645 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 25.9 mt -108.1 147.95 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 15.1 tp -104.43 117.16 33.5 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 176.664 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -93.8 -56.9 2.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -176.797 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.93 128.66 30.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.41 1.068 . . . . 0.0 109.317 -178.65 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -67.18 -28.88 68.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.333 178.384 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 82.52 -164.56 43.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -178.568 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.65 37.95 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 109.362 -178.217 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 21.5 t-20 -154.35 61.81 0.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.343 179.658 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.0 ttpt -63.97 -29.68 70.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.261 -177.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 73.4 t -63.8 -62.26 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.321 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.3 -40.13 67.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.31 -178.543 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 42.0 t -57.9 -58.48 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.123 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 33.0 mt -51.13 -36.03 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -176.892 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 10.2 mttm -66.3 -54.15 28.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.59 -41.72 70.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.272 -179.241 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 31.5 t -60.62 -69.31 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.386 1.054 . . . . 0.0 109.333 -179.085 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 22.9 ttp180 -47.89 -33.56 7.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 110.275 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -73.75 -34.2 56.75 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.491 1.12 . . . . 0.0 111.08 -177.839 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.69 -23.43 29.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 0.731 . . . . 0.0 109.284 -176.176 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.418 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.8 p -115.88 -76.44 0.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.368 -177.732 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.418 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.71 18.08 5.34 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.482 1.114 . . . . 0.0 110.985 -177.886 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 82.4 mt -69.16 153.58 43.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.329 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.58 143.9 26.85 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.52 1.137 . . . . 0.0 111.031 178.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 79' ' ' GLY . 0.1 OUTLIER -40.49 -47.32 2.62 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.512 0.772 . . . . 0.0 109.275 -179.659 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 46.9 tttp -59.56 -66.26 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.213 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 52.8 mm-40 -41.23 -47.09 3.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.318 -177.71 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.07 -47.31 85.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.405 1.065 . . . . 0.0 109.303 -177.736 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 28.4 tptt -57.0 -55.37 35.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 -179.748 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.6 m-20 -54.45 -45.21 73.04 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -178.084 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 16.4 tp -55.08 -53.75 51.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.676 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.5 t -58.16 -41.97 82.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.379 1.049 . . . . 0.0 109.211 -177.773 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -77.52 -8.02 57.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -176.753 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 69.9 m -105.51 17.38 23.97 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.599 1.187 . . . . 0.0 110.027 -179.066 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.514 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.49 150.06 86.68 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 0.0 109.302 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.514 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.01 155.55 99.96 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.969 -2.513 . . . . 0.0 110.963 0.146 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.77 146.69 20.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.366 1.041 . . . . 0.0 109.364 -179.017 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -74.51 136.15 42.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.321 178.778 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.8 mt -99.96 -38.38 8.62 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 177.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.7 mtpp -145.86 149.25 33.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.169 . . . . 0.0 109.18 -178.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -127.84 127.2 43.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 50.09 69.21 1.12 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 178.899 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.5 m -118.91 164.41 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 178.912 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 89.8 p -59.47 139.6 56.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.964 -179.191 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 26.6 tptp -52.47 -44.84 65.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.373 -179.781 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 77.8 m-20 -55.01 -42.35 72.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 66.9 m-20 -69.68 -35.84 75.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -178.089 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.8 -48.87 75.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.367 -179.107 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 -68.63 -31.8 71.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 110.351 -177.691 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.51 -49.92 67.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.531 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -65.46 -51.68 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.277 -178.115 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.54 -49.71 35.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 -179.888 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 20.2 mttm -53.86 -39.32 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -178.758 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.44 -41.67 93.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.281 -177.821 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.13 -44.63 96.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 109.369 179.108 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 -65.33 -39.12 92.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.284 -177.45 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -56.56 -36.91 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.301 178.839 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.4 -33.16 28.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.398 1.061 . . . . 0.0 109.226 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.2 59.83 0.72 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -127.68 170.96 12.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.393 0.701 . . . . 0.0 109.291 -178.451 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -107.39 120.79 43.14 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 84.9 t -113.6 162.28 11.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -178.041 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 -136.04 131.47 34.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 177.775 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 83.9 t -108.85 124.7 65.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.175 -178.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 10.5 tptt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.267 179.229 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -150.08 66.93 0.97 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 179.9 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -104.71 169.59 8.37 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.53 1.144 . . . . 0.0 110.282 179.428 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.5 mt-10 -86.42 117.28 25.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 16.2 ttpt -100.78 97.42 8.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.229 -179.903 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 32.8 p -115.56 -8.29 12.14 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.478 1.111 . . . . 0.0 110.359 179.694 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.2 mt-10 -84.98 110.37 18.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.092 . . . . 0.0 110.331 -178.736 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -116.43 163.7 15.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.063 . . . . 0.0 111.035 178.841 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -103.34 141.21 36.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.605 1.191 . . . . 0.0 109.273 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 70.4 t -107.23 110.95 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 -178.676 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 74.5 mt -108.66 148.22 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.888 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 3.1 tm? -105.37 115.14 29.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.343 175.622 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.5 mtpm? -87.7 -61.19 1.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -176.474 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.18 127.59 26.57 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 -178.603 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.38 -26.33 67.96 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.439 1.087 . . . . 0.0 109.245 179.027 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.1 -159.09 46.88 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.493 1.12 . . . . 0.0 111.082 -179.036 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.47 37.19 0.9 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -177.554 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -154.01 57.98 0.72 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.575 1.172 . . . . 0.0 109.342 -179.11 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 ttpt -63.62 -26.36 68.64 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 1.09 . . . . 0.0 109.374 -178.406 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 51.9 t -64.5 -45.34 95.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -177.671 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.62 -42.24 71.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -177.876 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 70.6 t -57.9 -58.94 4.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.409 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 44.6 mt -49.69 -36.67 11.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.425 1.078 . . . . 0.0 109.387 -177.131 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 43.6 mttm -65.22 -53.55 42.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 109.256 179.466 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.46 -41.96 70.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.412 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 89.8 t -60.07 -70.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.373 0 O-C-N 124.422 1.076 . . . . 0.0 109.32 -179.525 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 64.3 mtp85 -47.11 -33.26 4.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.272 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.19 -35.06 60.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.523 1.139 . . . . 0.0 111.068 -177.704 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.86 -23.52 28.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.292 -176.699 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.409 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 73.1 p -119.89 -76.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.369 -177.856 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.409 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.6 22.3 4.06 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.436 1.085 . . . . 0.0 111.019 -178.144 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 80.1 mt -68.89 153.46 43.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.572 0.807 . . . . 0.0 109.288 -179.885 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.72 145.16 24.95 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.452 1.095 . . . . 0.0 110.941 179.21 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 79' ' ' GLY . 3.8 tp -40.28 -48.4 2.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.777 . . . . 0.0 109.268 179.884 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 19.1 tptp -59.73 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 0.0 109.375 -178.866 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.2 -47.88 3.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 -177.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.32 -47.07 87.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -177.553 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 6.2 tppt? -56.1 -55.16 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.435 1.084 . . . . 0.0 109.303 -179.384 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -55.31 -48.74 73.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -177.753 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.81 -59.47 3.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 -178.55 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.1 t -58.78 -39.65 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -176.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -70.85 -14.63 62.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 -177.136 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 63.9 m -107.11 20.86 18.41 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.507 1.129 . . . . 0.0 110.044 -178.19 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.511 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -58.04 152.19 41.23 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.546 1.154 . . . . 0.0 109.235 178.796 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.511 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.03 159.41 98.02 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 121.021 -2.491 . . . . 0.0 110.938 0.301 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -154.8 145.13 22.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -178.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.33 138.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 177.361 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 11.1 mp -110.07 -31.35 7.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.176 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.4 mtpt -146.79 148.48 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.834 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 43.5 mt-10 -122.8 128.66 50.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.088 . . . . 0.0 110.335 -179.673 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.34 77.39 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 110.984 179.164 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 17.9 m -119.26 164.51 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 109.348 179.046 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.65 141.96 46.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.45 1.094 . . . . 0.0 110.009 -178.888 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 16.2 tttp -54.1 -44.38 71.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.569 1.168 . . . . 0.0 109.313 -179.499 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -55.14 -39.81 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.307 -177.128 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 55.8 m-20 -72.92 -32.45 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 -177.901 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.7 -49.3 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.24 -28.04 64.94 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.477 1.111 . . . . 0.0 110.297 -178.17 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.98 -50.89 52.97 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 -179.22 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.5 tm? -67.28 -44.47 79.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 1.077 . . . . 0.0 109.276 -178.421 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 25.3 ttpp -55.64 -50.23 70.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.393 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 13.9 mmmt -53.44 -40.38 65.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.272 -178.187 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.91 92.01 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -176.289 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.72 -45.23 90.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.521 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.0 mt-10 -64.59 -39.04 93.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 110.267 -177.889 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 -56.49 -36.45 69.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 110.384 178.724 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.1 -29.15 34.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.093 . . . . 0.0 109.331 -178.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.23 22.12 8.45 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.531 1.144 . . . . 0.0 110.982 179.433 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -90.77 167.08 12.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.786 . . . . 0.0 109.317 -179.463 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -107.08 122.35 46.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.221 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . 0.454 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.12 161.25 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.38 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . 0.454 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 7.5 tp10 -139.09 129.37 25.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 177.764 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 40.1 t -104.82 124.11 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 178.317 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 68.1 mttt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.965 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 68.99 59.34 0.35 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.423 1.077 . . . . 0.0 109.361 179.833 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -110.11 163.62 13.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 110.237 -179.589 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -84.69 76.46 10.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.43 1.081 . . . . 0.0 110.314 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 84.0 tttt -106.71 103.48 12.94 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.346 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 80.9 p -131.7 23.91 4.68 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.533 1.145 . . . . 0.0 110.424 179.66 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 -131.0 90.09 2.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 -179.156 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.4 m-85 -108.17 142.79 37.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.606 1.191 . . . . 0.0 111.061 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -111.34 134.79 52.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.362 1.039 . . . . 0.0 109.274 179.623 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 48.7 t -109.67 114.21 46.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 0.0 109.368 -179.484 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.7 mp -105.96 147.09 11.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.441 1.088 . . . . 0.0 109.238 179.869 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 3.4 tm? -102.49 115.08 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 177.248 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.7 mmmt -89.05 -61.65 1.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.304 -176.843 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.71 128.17 22.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -178.704 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.91 -25.91 68.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 179.017 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.81 -154.56 45.36 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.485 1.116 . . . . 0.0 110.867 -179.208 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.03 38.7 0.97 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 -178.092 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -154.53 55.65 0.69 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.903 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -26.45 67.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 -178.069 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -63.63 -62.84 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.33 -177.045 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.0 -44.07 70.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -177.886 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 48.6 t -56.18 -62.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.578 1.173 . . . . 0.0 109.294 -179.021 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 24.3 mt -48.73 -36.52 7.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.179 . . . . 0.0 109.231 -177.379 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 85.3 mttt -65.51 -52.62 51.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.276 -179.16 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.13 -44.11 78.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 -179.817 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 88.6 t -57.41 -71.39 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -48.98 -32.12 8.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -178.912 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.09 -31.62 63.96 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.49 1.119 . . . . 0.0 110.99 -177.141 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.19 -21.69 25.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.739 . . . . 0.0 109.344 -177.187 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 74.8 p -118.05 -74.56 0.6 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 0.0 110.327 -177.796 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.19 20.74 4.31 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.482 1.114 . . . . 0.0 111.038 -177.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 59.6 mt -70.02 154.03 42.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 0.72 . . . . 0.0 109.331 179.216 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.7 145.47 24.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.555 1.159 . . . . 0.0 110.982 179.361 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 6.6 tp -40.73 -48.94 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 0.785 . . . . 0.0 109.299 179.638 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -59.11 -65.36 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.167 . . . . 0.0 109.323 -179.615 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -40.58 -46.39 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 0.0 110.331 -177.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.94 -47.25 84.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -177.899 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 24.3 ttpt -56.82 -54.27 48.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.589 1.181 . . . . 0.0 109.336 -179.757 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -54.87 -48.7 72.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -178.093 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.9 tt -47.88 -59.3 3.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.542 1.151 . . . . 0.0 109.248 -179.755 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 46.9 t -58.63 -39.21 75.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -177.2 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 77.8 mt-10 -70.58 -15.37 62.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.268 -176.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 66.4 p -106.15 20.99 18.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 0.0 109.968 -178.457 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.514 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.8 151.5 4.26 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 0.0 109.234 178.847 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.514 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.97 159.56 97.83 Favored 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.008 -0.191 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.62 159.04 43.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -177.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.48 113.38 25.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 177.83 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.3 mt -82.25 -47.63 12.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 178.755 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.6 mtpt -144.8 150.38 37.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 59.9 mt-10 -133.24 124.63 27.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.399 1.062 . . . . 0.0 110.263 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 56.39 61.37 7.55 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 178.796 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 31.6 m -118.98 164.96 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 0.751 . . . . 0.0 109.259 179.044 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.6 p -59.76 142.6 52.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.0 -179.366 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -58.82 -41.91 87.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -178.766 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -58.99 -43.05 91.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -176.835 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -69.64 -40.13 76.72 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.579 1.175 . . . . 0.0 109.246 -178.16 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -60.66 -47.17 87.43 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 -178.694 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 -71.55 -30.89 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -176.13 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.61 -51.82 63.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.204 -176.901 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -68.2 -50.54 53.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.477 1.11 . . . . 0.0 109.378 -179.591 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 5.5 ttpt -46.58 -49.2 19.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 179.289 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 31.7 mttp -56.8 -40.8 76.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.589 1.18 . . . . 0.0 109.294 -176.912 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.64 -44.76 85.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.228 -177.553 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 8.4 mp -64.36 -40.13 95.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 1.181 . . . . 0.0 109.272 -178.525 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 44.1 mt-10 -65.68 -43.07 90.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 110.355 -179.876 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.7 mt-10 -56.0 -33.72 65.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 178.723 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.62 -21.89 37.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.541 1.151 . . . . 0.0 109.351 -178.07 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 96.91 57.83 1.07 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 178.577 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.53 150.02 51.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 109.296 177.859 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 42.0 tt0 -89.75 119.18 29.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.337 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 16.0 t -115.21 159.79 14.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -128.72 133.08 48.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.342 177.742 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.2 t -117.12 112.54 39.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 179.402 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.9 ptmm? . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -88.86 69.91 8.62 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 -179.731 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 75.5 mt-10 -107.92 154.46 21.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.603 1.189 . . . . 0.0 110.301 -179.807 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -108.03 116.19 31.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 110.361 179.643 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.86 61.97 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.401 1.063 . . . . 0.0 109.36 179.444 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 32.5 p -131.01 33.97 4.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.414 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 -115.47 105.13 12.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 110.24 179.816 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.7 m-85 -144.6 138.79 27.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.971 -179.814 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -107.34 134.58 50.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 78.0 t -108.24 111.64 36.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.663 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 6.6 mt -107.28 148.06 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.341 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -104.34 113.29 26.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 177.201 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 6.9 mttp -87.85 -57.76 2.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.234 -175.728 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.38 126.51 21.2 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -177.531 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.16 -25.33 67.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 178.347 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.43 -156.71 48.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 -178.471 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.79 38.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 109.344 -178.46 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -152.24 55.37 0.82 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.244 -179.829 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.8 ttmm -59.75 -29.62 68.29 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.23 -178.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.2 t -64.08 -60.42 2.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -177.284 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.85 -42.66 72.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -178.329 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 54.2 t -57.42 -60.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -178.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 39.4 mt -49.51 -36.52 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 109.226 -177.077 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 92.7 mttt -65.51 -53.81 37.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.391 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.39 -42.55 70.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.693 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 64.8 t -59.06 -70.73 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.244 -178.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 5.2 ttp180 -47.58 -33.55 6.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -178.641 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.46 -34.17 60.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.495 1.122 . . . . 0.0 110.97 -177.58 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.33 -22.65 28.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.439 0.729 . . . . 0.0 109.257 -176.481 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.6 p -118.51 -76.25 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.336 -177.543 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.63 21.33 4.34 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.392 1.057 . . . . 0.0 111.005 -178.194 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 85.2 mt -69.78 154.59 41.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 0.767 . . . . 0.0 109.331 178.597 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.23 144.24 24.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.528 1.143 . . . . 0.0 110.995 178.649 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.3 tt -40.55 -48.17 2.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 0.748 . . . . 0.0 109.255 -179.429 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -59.84 -66.39 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.39 -179.099 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 64.9 mm-40 -41.25 -47.98 3.48 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.295 -177.471 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.42 -47.14 87.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -177.52 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 70.0 tttt -56.97 -54.3 48.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.285 -179.319 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -52.92 -44.28 66.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 109.354 -178.615 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.7 tt -53.92 -54.05 44.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -177.323 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.8 t -58.65 -42.39 84.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 -177.566 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -75.62 -7.22 53.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -176.768 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 62.2 m -107.73 17.12 22.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.076 -179.812 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.506 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -55.18 150.06 23.04 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.199 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.506 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.91 156.87 99.88 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.985 -2.506 . . . . 0.0 110.978 -0.507 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -148.51 138.39 22.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.302 -178.799 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.5 127.13 31.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 177.709 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.8 mt -92.5 -40.19 10.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.44 1.088 . . . . 0.0 109.31 178.176 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.96 148.73 34.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.127 . . . . 0.0 109.347 -179.888 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 70.7 mt-10 -122.58 129.39 51.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.344 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.67 77.31 0.07 OUTLIER Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.514 1.134 . . . . 0.0 111.029 179.216 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 27.5 m -124.38 168.37 17.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.435 0.727 . . . . 0.0 109.338 178.585 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.1 p -58.91 140.83 54.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 83.4 tttt -55.41 -44.09 75.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.326 -179.785 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.25 -39.13 69.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -177.185 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 62.1 m-20 -73.71 -33.56 64.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.228 -178.52 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.93 -49.61 69.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -178.476 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -69.43 -32.11 70.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 110.277 -177.633 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.42 -49.14 74.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.554 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . 0.415 ' CD1' ' C ' ' A' ' 106' ' ' LEU . 2.4 tm? -67.94 -43.74 78.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.466 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 77.1 tttt -53.73 -51.59 62.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.361 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.441 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.36 -38.29 68.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 109.25 -177.166 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . 0.441 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -63.8 -44.79 92.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.254 -177.579 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.65 -43.81 95.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.392 -179.874 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 -62.54 -41.25 98.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -178.263 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -55.97 -36.26 67.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.343 178.352 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.0 -30.67 39.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.369 -179.185 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.46 21.46 8.77 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.307 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -92.55 155.93 17.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.319 -179.858 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -96.22 120.91 37.35 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.353 -179.89 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . 0.461 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.81 161.61 9.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.393 1.058 . . . . 0.0 109.283 -179.065 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . 0.461 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 30.4 tt0 -130.4 132.84 45.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.145 . . . . 0.0 110.315 178.699 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 95.5 t -109.97 122.89 65.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.351 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.1 mttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.255 -179.634 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -158.42 89.25 0.97 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.483 1.114 . . . . 0.0 109.237 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 50.0 mt-10 -120.63 169.24 10.56 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.507 1.13 . . . . 0.0 110.325 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 12.1 mt-10 -93.74 155.09 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.364 -179.801 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -132.89 70.09 1.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 179.42 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 22.0 p -126.2 34.57 4.82 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.492 1.12 . . . . 0.0 110.433 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -132.67 88.67 2.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 1.082 . . . . 0.0 110.249 -179.437 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 55.5 m-85 -107.16 145.31 32.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.707 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -110.01 130.81 55.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 78.2 t -106.16 112.16 38.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -178.851 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 10.3 mt -107.19 147.75 12.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.352 178.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 16.3 tp -105.18 116.84 32.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.652 1.22 . . . . 0.0 109.263 177.381 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -88.26 -60.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.357 -176.603 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.04 126.05 24.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 109.238 -178.262 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.82 -26.01 66.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 178.344 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.27 -154.01 45.57 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.454 1.096 . . . . 0.0 111.033 -178.608 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.87 38.97 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 0.813 . . . . 0.0 109.313 -177.332 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 6.3 t-20 -153.77 54.96 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.37 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.523 ' NZ ' ' OE2' ' A' ' 88' ' ' GLU . 10.3 ttpt -61.63 -25.77 67.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.156 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.4 t -65.69 -62.23 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 -178.308 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.73 -43.31 72.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.323 -178.161 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 44.8 t -56.36 -60.21 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 -178.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 45.4 mt -50.44 -35.75 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -177.199 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 23.0 mtpp -66.61 -53.2 36.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 109.353 -179.443 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.61 -43.56 72.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 -179.1 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 63.8 t -66.59 -38.0 80.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 0.0 109.328 -179.091 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -48.77 79.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 -178.657 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -66.34 -37.68 93.01 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.132 . . . . 0.0 111.077 179.636 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -65.46 -35.51 81.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -176.535 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.427 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.4 p -118.51 -77.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.422 -177.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.427 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.76 22.95 3.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.449 1.093 . . . . 0.0 110.979 -177.891 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 36.4 mt -69.71 154.71 41.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 0.778 . . . . 0.0 109.375 178.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.75 144.61 26.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 179.085 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.8 tt -41.1 -47.05 3.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 0.0 109.323 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.35 -66.6 0.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -178.889 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.6 -45.25 3.29 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -178.311 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.36 -46.75 85.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -177.785 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 77.7 tttt -55.72 -55.1 36.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.536 1.147 . . . . 0.0 109.268 -179.574 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 14.6 m-20 -56.67 -48.11 78.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 -177.882 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.96 -59.43 3.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.3 t -58.95 -39.14 77.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 -176.766 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.523 ' OE2' ' NZ ' ' A' ' 65' ' ' LYS . 12.4 mm-40 -70.5 -15.76 62.83 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.439 1.087 . . . . 0.0 110.28 -176.337 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 50.5 m -105.03 20.29 19.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.397 1.06 . . . . 0.0 110.001 -178.16 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.511 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -48.69 151.15 2.18 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.293 178.36 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.511 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.94 99.3 Favored 'Cis proline' 0 C--N 1.359 1.102 0 C-N-CA 121.046 -2.481 . . . . 0.0 110.993 -0.447 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.16 156.52 48.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.375 -177.802 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.39 115.14 27.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 177.066 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 31.2 mt -81.92 -48.34 11.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.331 -179.631 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 16.0 mtmt -144.45 152.28 40.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.516 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -133.52 125.26 28.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.273 -178.341 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.43 57.6 18.23 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.466 1.104 . . . . 0.0 110.916 178.156 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -115.26 161.84 13.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.464 0.744 . . . . 0.0 109.345 178.677 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 85.9 p -57.15 142.99 40.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.042 179.671 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.0 tmtt? -56.78 -44.01 81.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.572 1.17 . . . . 0.0 109.391 -178.915 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -55.96 -38.66 70.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -177.241 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -71.95 -41.99 67.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.293 -178.347 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -58.75 -46.55 87.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.535 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 7.8 tm-20 -68.87 -39.8 79.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.285 -177.228 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -55.19 -49.45 71.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -176.263 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 16.4 tp -69.94 -38.23 76.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.357 -177.562 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 44.3 tttt -54.85 -50.99 67.27 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 179.882 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.49 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.33 -40.69 71.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.121 . . . . 0.0 109.401 -178.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . 0.49 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.52 -40.02 94.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -178.488 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.46 -44.79 95.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 179.485 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 78.6 mt-10 -69.26 -34.24 74.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 110.289 -176.434 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.9 mm-40 -58.08 -39.29 78.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 110.344 178.224 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.07 -30.48 31.29 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.426 1.079 . . . . 0.0 109.242 -178.563 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.31 59.99 0.71 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.527 1.142 . . . . 0.0 110.982 179.583 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.38 159.1 37.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 0.744 . . . . 0.0 109.341 -179.591 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.0 tt0 -98.19 121.3 39.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.558 1.161 . . . . 0.0 110.227 -179.623 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 4.1 t -109.1 165.67 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -177.363 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.9 tt0 -136.87 131.89 33.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 176.926 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 61.3 t -108.8 120.63 60.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 178.364 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.1 ttpm? . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 -179.799 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -168.63 102.71 0.41 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.6 1.188 . . . . 0.0 109.298 -179.79 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -87.2 167.24 14.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.312 -179.918 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -88.48 113.94 24.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 110.342 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.427 ' O ' ' CG ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -103.48 76.42 1.41 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 45.9 p -132.18 33.44 3.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.573 1.171 . . . . 0.0 110.339 179.819 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 69.8 mt-10 -132.43 88.29 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.293 -179.195 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 90.8 m-85 -115.82 147.97 40.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.945 179.187 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -107.58 143.28 36.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.354 179.89 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 58.6 t -112.89 112.19 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.425 1.078 . . . . 0.0 109.289 -179.767 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 4.1 mt -108.74 148.15 12.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.37 179.628 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 4.9 tp -107.04 117.2 33.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 177.481 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -98.59 -47.8 5.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -175.641 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -134.09 129.24 35.7 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.54 1.15 . . . . 0.0 109.359 -178.707 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -74.43 -30.66 62.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.304 179.248 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.46 -165.75 48.66 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.463 1.102 . . . . 0.0 111.038 -178.506 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.96 37.27 0.84 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 0.809 . . . . 0.0 109.332 -177.382 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -153.78 55.71 0.73 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.486 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 3.6 ttpp -64.61 -30.68 71.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 60.9 t -56.04 -51.16 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.319 -178.512 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -67.8 -35.69 79.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -176.71 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 41.7 t -58.91 -60.97 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.216 -179.595 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 31.9 mt -49.29 -36.57 9.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -178.194 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -65.03 -52.83 53.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.03 -41.4 71.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.533 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 80.1 t -61.26 -68.79 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.397 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -48.04 -33.53 8.15 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.418 1.074 . . . . 0.0 110.291 -178.927 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.33 -31.11 63.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 -176.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.96 -22.75 24.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.326 -177.011 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.3 p -120.73 -74.76 0.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 110.451 -177.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.1 22.01 4.33 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -177.806 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.56 153.87 42.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 0.799 . . . . 0.0 109.257 179.171 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.24 144.01 25.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.395 1.059 . . . . 0.0 110.973 179.37 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.56 -47.68 2.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 0.0 109.295 -179.879 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -59.5 -66.13 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.497 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -40.63 -47.83 2.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -178.173 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.74 -47.04 87.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 -177.79 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -56.39 -55.27 35.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 -179.593 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.74 -47.38 77.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -177.832 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.2 tt -49.07 -59.54 3.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 -179.464 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.8 t -58.49 -39.38 74.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.372 -177.047 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -71.64 -15.28 62.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.255 -176.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 75.5 m -104.56 20.3 18.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 0.0 110.095 -178.015 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.516 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.07 150.88 3.84 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.061 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.516 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 157.95 99.31 Favored 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 120.982 -2.507 . . . . 0.0 111.036 -0.283 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.71 159.02 43.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.101 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.76 115.39 27.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 178.701 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 77.5 mt -84.65 -44.54 13.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.25 178.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.1 mmmm -137.46 154.53 49.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 -178.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.9 mt-10 -132.14 124.05 28.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 110.25 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.1 70.79 0.52 Allowed Glycine 0 CA--C 1.532 1.125 0 O-C-N 124.559 1.162 . . . . 0.0 110.911 179.119 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 13.8 m -118.01 162.1 16.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.533 0.784 . . . . 0.0 109.287 178.448 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.4 p -58.07 143.09 44.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.426 1.079 . . . . 0.0 110.014 179.772 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.92 -47.86 52.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.408 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -54.91 -41.81 71.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.33 -175.869 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -69.3 -34.46 74.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.095 . . . . 0.0 109.316 -177.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.59 -48.64 71.63 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 109.337 -179.646 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.48 -27.99 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.272 -177.182 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -68.75 -51.37 42.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.7 tm? -64.75 -45.24 87.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.222 -179.015 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 21.1 ttpp -54.62 -48.26 72.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.756 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 47.3 mttt -54.35 -41.75 69.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -178.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -61.52 -44.87 96.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.267 -178.29 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -60.84 -43.54 98.16 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.411 1.069 . . . . 0.0 109.362 179.774 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -67.45 -36.86 82.02 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.393 1.058 . . . . 0.0 110.299 -177.041 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -57.03 -37.75 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.255 179.36 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.06 -30.82 31.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 0.0 109.304 -179.446 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.55 59.99 0.74 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.556 1.16 . . . . 0.0 110.953 179.753 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.02 166.65 17.98 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 0.745 . . . . 0.0 109.397 -179.169 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 26.0 tt0 -103.97 120.38 40.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.449 1.093 . . . . 0.0 110.335 -179.345 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 18.9 t -108.26 164.78 5.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 0.0 109.271 -177.643 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -134.32 130.72 37.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 176.235 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 92.0 t -106.95 122.74 61.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 179.208 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.9 mttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.066 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 41.59 58.52 2.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.572 1.17 . . . . 0.0 109.291 -179.57 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 8.4 mm-40 -129.99 144.74 51.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 110.347 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -112.07 123.78 50.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 110.321 -179.937 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.51 87.71 2.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.308 -179.859 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 5.9 p -112.42 -5.19 14.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.579 1.175 . . . . 0.0 110.379 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 -117.03 121.73 42.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.4 m-85 -107.16 155.61 19.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 111.034 -178.704 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -108.85 135.09 50.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.568 1.168 . . . . 0.0 109.322 178.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 88.3 t -106.8 109.61 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -178.859 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.5 mp -109.29 147.72 13.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.297 178.597 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 10.8 tp -105.97 119.12 38.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 177.319 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.1 mtmt -92.25 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.335 -177.134 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.36 129.78 31.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.581 1.175 . . . . 0.0 109.263 -178.296 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.3 -25.47 66.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 178.442 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.21 -159.13 42.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 0.0 111.055 -179.003 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.62 34.71 0.82 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 0.774 . . . . 0.0 109.311 -176.534 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -154.21 59.97 0.71 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.56 1.163 . . . . 0.0 109.38 -179.466 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.8 ttpt -63.08 -32.19 73.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.355 -176.818 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 49.1 t -64.95 -46.31 92.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.362 -176.615 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.36 -30.99 72.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 109.182 -178.652 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 43.0 t -80.0 -34.78 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -176.599 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 18.3 mt -63.88 -46.62 93.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.408 0 O-C-N 124.402 1.063 . . . . 0.0 109.348 -176.667 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -66.05 -50.17 65.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.365 -179.551 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -41.09 69.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.135 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 18.5 t -60.74 -70.8 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 179.053 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 ttp180 -46.2 -34.45 4.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.269 -178.827 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -74.69 -33.77 55.0 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.46 1.1 . . . . 0.0 110.996 -177.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.52 -25.12 45.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -177.6 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.9 p -112.68 -75.8 0.6 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.447 1.092 . . . . 0.0 110.457 -177.386 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.81 12.92 4.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.473 1.108 . . . . 0.0 110.903 -178.685 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.3 mt -70.18 154.91 41.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 0.767 . . . . 0.0 109.29 178.431 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . 0.418 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -52.59 141.14 28.13 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.476 1.11 . . . . 0.0 110.944 179.728 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.1 tp -39.02 -46.44 1.36 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.53 0.782 . . . . 0.0 109.354 -179.582 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 10.7 tptm -59.4 -68.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 109.238 -179.464 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -39.99 -47.89 2.31 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.483 1.115 . . . . 0.0 110.269 -178.58 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -60.23 -47.81 84.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 -177.106 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttt -57.06 -54.57 45.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 -179.555 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -52.11 -45.51 64.91 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -178.747 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 8.8 tt -53.36 -54.9 29.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.292 -178.54 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 58.7 t -58.23 -42.18 82.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 0.0 109.269 -178.452 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -75.12 -8.18 55.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.334 -176.542 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 68.4 m -106.61 19.97 19.7 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.411 1.069 . . . . 0.0 110.001 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.533 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.27 147.95 73.94 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 179.598 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.533 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.98 156.55 99.91 Favored 'Cis proline' 0 C--N 1.359 1.131 0 C-N-CA 121.069 -2.471 . . . . 0.0 110.978 0.417 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -152.4 141.95 21.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 -178.938 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -72.56 130.4 40.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.412 1.07 . . . . 0.0 109.294 177.833 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.0 mt -95.37 -41.39 9.03 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 178.457 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.3 mmmt -140.34 154.32 46.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 0.0 109.263 -179.851 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.4 mt-10 -127.77 125.46 39.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.057 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.79 78.87 0.05 OUTLIER Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.604 1.19 . . . . 0.0 111.007 179.436 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.6 m -125.32 169.12 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 0.794 . . . . 0.0 109.325 178.637 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.8 p -59.96 139.6 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.26 -44.64 61.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.428 1.08 . . . . 0.0 109.264 -179.58 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.71 -42.52 71.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.319 -176.742 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 78.7 m-20 -66.28 -37.8 86.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.547 1.155 . . . . 0.0 109.276 -178.785 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -62.19 -48.19 81.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.233 179.254 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 49.5 tt0 -67.78 -26.59 66.17 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.571 1.169 . . . . 0.0 110.268 -177.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -70.88 -51.47 26.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.158 . . . . 0.0 109.322 -179.659 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.8 tm? -65.15 -46.45 80.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 -178.545 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 29.7 tttm -54.47 -50.36 67.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 0.0 109.357 -178.763 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 29.3 mtpt -51.94 -40.97 61.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.251 -178.618 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.72 -40.08 88.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.254 -177.042 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.25 -47.3 80.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.668 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.1 mt-10 -67.12 -36.67 82.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.171 . . . . 0.0 110.278 -176.416 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -57.91 -38.06 75.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.173 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.16 -32.16 30.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 0.0 109.319 -178.787 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.63 60.0 0.67 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 -179.722 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.02 164.85 22.34 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.533 0.784 . . . . 0.0 109.371 -178.21 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -102.79 122.56 44.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 110.285 -179.168 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 21.6 t -112.61 165.26 7.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 -177.796 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 12.7 tt0 -134.5 130.81 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.271 177.076 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 59.2 t -112.91 122.22 66.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.565 1.166 . . . . 0.0 109.206 179.409 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 33.8 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.351 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.378 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.38 81.51 6.62 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.599 1.187 . . . . 0.0 109.287 179.843 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 12.8 mm-40 -67.17 169.34 8.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.645 1.216 . . . . 0.0 110.218 -179.918 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -85.21 148.7 25.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.251 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.45 93.26 3.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.544 1.152 . . . . 0.0 109.184 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 47.4 p -137.82 16.68 2.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 110.382 -179.446 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 41.7 mt-10 -140.05 98.47 3.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 -178.2 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.1 m-85 -115.4 152.51 32.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.593 1.183 . . . . 0.0 110.958 -179.902 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -105.96 139.43 40.51 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.617 1.198 . . . . 0.0 109.269 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 99.3 t -107.07 108.94 26.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 179.14 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.66 146.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 178.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 58.4 tp -107.66 118.28 36.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 109.35 178.491 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.0 mtpm? -95.52 -54.56 3.34 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -177.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.65 123.77 17.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.185 -178.351 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.26 -26.42 67.34 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 177.692 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.94 -162.8 48.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.541 1.151 . . . . 0.0 111.009 -178.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.92 38.29 0.92 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 0.738 . . . . 0.0 109.213 -177.434 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -154.14 56.8 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.34 -179.863 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -25.8 68.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 -178.089 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 81.9 t -59.91 -65.59 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 -177.099 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.16 -40.5 70.71 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -177.265 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.1 t -56.28 -64.13 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.293 -178.591 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 22.2 mt -47.16 -36.36 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -176.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.1 mtmt -65.33 -53.5 42.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.35 -43.64 71.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 85.9 t -58.75 -72.25 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.588 1.18 . . . . 0.0 109.347 -178.862 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 70.8 ttt180 -48.17 -33.12 7.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 110.311 -178.892 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.79 -34.03 62.77 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.491 1.119 . . . . 0.0 110.955 -177.734 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.78 -22.0 29.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.768 . . . . 0.0 109.3 -176.864 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.41 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 78.1 p -118.51 -75.79 0.58 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.56 1.163 . . . . 0.0 110.455 -178.154 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.41 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.34 21.36 4.07 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.465 1.103 . . . . 0.0 110.941 -178.925 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 18.1 mt -70.08 153.89 42.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 0.745 . . . . 0.0 109.251 178.555 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.57 144.55 25.54 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.562 1.164 . . . . 0.0 111.005 179.164 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 79' ' ' GLY . 2.7 tt -40.08 -48.5 2.48 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.47 0.747 . . . . 0.0 109.397 179.882 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 48.6 tttp -59.45 -65.94 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.04 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -41.01 -47.93 3.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.596 1.185 . . . . 0.0 110.23 -177.843 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.48 -47.34 86.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -177.57 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -56.17 -53.94 51.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.465 1.103 . . . . 0.0 109.245 -179.26 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 25.6 m-20 -54.55 -47.05 73.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -177.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -48.94 -59.95 3.17 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.407 1.067 . . . . 0.0 109.293 -179.498 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 89.9 t -58.91 -39.25 77.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.231 -176.93 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 29.5 mm-40 -72.36 -14.8 61.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -176.392 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 33.7 m -103.96 20.53 18.02 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -178.031 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.497 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.83 149.4 89.81 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.204 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.497 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.99 154.58 99.77 Favored 'Cis proline' 0 C--N 1.359 1.12 0 C-N-CA 121.003 -2.499 . . . . 0.0 110.968 -1.096 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.13 148.74 20.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.58 1.175 . . . . 0.0 109.228 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -77.29 138.9 39.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.318 176.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mp -110.05 -32.57 6.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 -179.133 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -145.77 148.81 33.36 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.387 1.054 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -127.51 127.36 43.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 110.319 -179.242 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 49.86 68.58 1.34 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.482 1.114 . . . . 0.0 111.003 178.111 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.0 m -113.95 161.36 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 0.723 . . . . 0.0 109.351 177.88 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 80.7 p -57.31 139.99 51.33 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 0.0 110.007 -179.065 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -55.71 -45.48 77.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.925 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.25 -39.75 70.12 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.623 1.202 . . . . 0.0 109.319 -176.643 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -73.14 -33.69 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.313 -177.333 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.07 -50.45 64.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.395 -179.024 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -71.04 -29.44 65.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -176.156 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.45 -51.43 60.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.883 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 13.1 tp -69.79 -38.51 76.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.867 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 52.9 tttm -56.38 -50.27 72.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.605 1.19 . . . . 0.0 109.33 -179.393 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.05 -42.54 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 -178.747 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.46 -40.4 89.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 -179.219 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 7.5 mt -63.61 -40.83 97.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.608 1.193 . . . . 0.0 109.221 -178.584 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -69.43 -39.24 77.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.115 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -55.22 -34.86 64.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.251 178.861 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.94 -38.06 28.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 -178.634 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 110.73 57.28 0.49 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.561 1.163 . . . . 0.0 110.978 178.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.76 157.95 40.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 0.772 . . . . 0.0 109.257 179.177 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -103.43 118.93 37.87 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.609 1.193 . . . . 0.0 110.264 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 53.4 t -121.18 140.19 46.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -178.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -105.19 133.29 50.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 1.179 . . . . 0.0 110.289 179.841 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 84.7 t -105.89 126.87 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.82 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 8.8 ttpt . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 179.925 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -96.19 100.07 11.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 32.5 mt-10 -73.73 161.58 30.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.44 1.087 . . . . 0.0 110.349 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -120.61 135.26 55.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 179.842 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -125.34 74.26 1.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.594 1.183 . . . . 0.0 109.21 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 6.2 p -136.81 31.92 2.73 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.359 1.037 . . . . 0.0 110.414 -179.771 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 -127.04 84.54 2.27 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 110.21 -178.502 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 92.7 m-85 -114.26 145.51 41.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.434 1.083 . . . . 0.0 111.011 178.712 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -107.75 138.44 43.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.841 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 45.7 t -110.3 111.63 37.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.418 1.074 . . . . 0.0 109.322 -179.315 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.3 mp -107.41 145.74 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.438 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 34.0 tp -102.64 114.17 28.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 176.202 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 13.6 mmmt -91.57 -56.34 3.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.211 -176.381 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.16 126.26 24.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -178.277 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.02 -27.78 68.37 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 178.49 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.85 -162.68 47.04 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.979 -179.374 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.26 37.68 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.416 0.715 . . . . 0.0 109.313 -177.785 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -154.18 58.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.749 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 ttpt -65.2 -31.92 73.34 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.581 1.176 . . . . 0.0 109.232 -178.077 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 44.7 t -56.83 -53.3 44.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 109.379 -177.306 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.85 -36.93 84.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 39.4 t -58.28 -61.44 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.337 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 64.7 mt -47.71 -36.99 5.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -65.19 -52.2 56.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.836 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.39 -44.52 76.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.365 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 59.7 t -59.27 -74.41 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.257 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 31.3 ptt85 -49.28 -31.11 8.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.386 -178.162 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.73 -32.91 63.68 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.496 1.122 . . . . 0.0 111.004 -177.625 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.29 -21.01 27.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 0.0 109.255 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.8 p -116.97 -74.46 0.6 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 0.0 110.391 -177.873 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.57 21.51 3.61 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.0 110.968 -178.22 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 17.5 mt -70.65 155.01 41.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.487 0.757 . . . . 0.0 109.256 178.523 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.39 146.51 25.03 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.475 1.11 . . . . 0.0 110.986 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.7 tt -41.35 -49.04 3.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.561 0.801 . . . . 0.0 109.391 179.028 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 42.0 tttm -59.03 -63.9 1.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.266 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -40.55 -47.09 2.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -178.808 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.66 -46.55 89.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -177.706 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 ttpt -55.74 -55.47 31.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 22.2 m-20 -55.7 -47.41 76.85 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -178.458 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -47.65 -60.76 2.32 Favored 'General case' 0 C--N 1.322 -0.594 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.362 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.7 t -58.81 -39.52 77.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.28 -176.401 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 20.6 mm-40 -69.77 -16.96 63.39 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.594 1.184 . . . . 0.0 110.264 -176.439 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 56.4 m -100.3 24.93 8.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.036 -177.364 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.517 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.99 145.2 85.2 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 178.662 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.517 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 157.18 99.77 Favored 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.975 -0.055 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -142.2 161.77 37.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.36 -177.594 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -95.14 116.96 29.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 178.184 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 41.7 mt -83.11 -45.62 13.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.329 177.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 13.7 mtpt -144.96 149.51 35.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 -179.4 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.1 mt-10 -123.15 129.7 51.78 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.209 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 39.92 77.5 0.07 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.414 1.071 . . . . 0.0 111.062 179.621 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.6 m -122.89 166.73 17.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 178.918 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -59.16 141.2 54.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 110.023 -179.646 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.8 tmtm? -51.34 -46.25 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 -179.574 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -55.48 -42.18 74.03 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.535 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -69.57 -36.08 75.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 -177.757 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.17 -49.96 72.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.635 1.209 . . . . 0.0 109.376 -179.218 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -68.33 -25.89 65.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.447 1.092 . . . . 0.0 110.244 -177.582 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.37 -51.08 40.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.424 1.078 . . . . 0.0 109.242 -179.389 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 2.9 tm? -64.84 -46.45 81.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.337 -179.037 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 54.8 tttp -54.69 -50.01 69.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 -178.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -53.07 -40.34 63.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -178.481 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.27 -42.75 92.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.222 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.26 -44.5 96.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.577 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -66.89 -38.55 86.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 110.322 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -56.77 -38.82 73.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.03 -32.03 30.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.348 -178.424 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.22 58.79 0.65 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.465 1.103 . . . . 0.0 111.04 179.784 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.06 161.42 29.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 13.4 tp10 -98.3 119.17 36.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 110.327 -179.27 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . 0.45 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -111.72 161.08 10.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 -179.521 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 1.1 tm-20 -134.91 132.82 38.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.249 178.113 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 45.9 t -109.15 123.39 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 -178.599 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.587 1.179 . . . . 0.0 109.348 179.334 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -154.43 71.94 0.85 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.55 169.48 17.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 110.314 -179.633 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -84.76 138.77 32.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.336 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 1.1 pttm -115.92 62.32 0.7 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.531 1.144 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 34.5 p -127.16 35.22 4.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.357 -179.903 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 54.8 mt-10 -133.43 88.28 2.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 110.31 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -101.8 143.47 31.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 111.025 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 -110.41 122.28 47.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 109.363 -179.883 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 82.9 t -99.46 110.45 26.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.73 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 21.5 mt -106.56 147.92 11.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.354 179.716 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 9.0 tp -106.0 117.54 34.28 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.312 178.101 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 15.3 mmtt -88.75 -61.64 1.66 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 -177.024 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.93 128.12 22.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.32 -177.167 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.24 -25.47 67.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.253 178.289 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.75 -156.04 45.63 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.002 -177.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 37.76 0.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 0.786 . . . . 0.0 109.312 -178.123 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -151.83 56.52 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.409 1.068 . . . . 0.0 109.266 179.928 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.481 ' NZ ' ' OE1' ' A' ' 88' ' ' GLU . 9.2 ttmt -61.85 -29.79 70.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -178.084 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 94.4 t -62.84 -63.86 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -176.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.18 -41.71 68.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 -178.145 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 48.8 t -55.95 -62.48 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -179.524 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 21.9 mt -48.3 -36.3 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.215 -177.036 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 57.4 mttm -65.64 -53.47 41.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.736 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.86 -44.81 74.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.574 1.171 . . . . 0.0 109.307 -179.781 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 77.0 t -57.1 -72.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.903 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 39.3 ttt-85 -47.27 -32.68 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -178.452 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.97 -34.29 62.06 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.088 . . . . 0.0 110.996 -177.65 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.8 -21.63 28.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.582 0.813 . . . . 0.0 109.31 -176.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.2 p -115.83 -75.26 0.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.428 -177.648 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 119.02 19.89 4.23 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.554 1.158 . . . . 0.0 111.015 -178.92 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 50.6 mt -70.18 153.8 42.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.622 0.837 . . . . 0.0 109.27 177.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.37 145.49 27.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 178.547 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.21 -49.31 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 0.813 . . . . 0.0 109.343 179.389 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 8.2 tttm -59.35 -64.69 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.083 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -41.08 -48.02 3.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.253 -178.04 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.34 -46.37 90.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.574 1.172 . . . . 0.0 109.337 -177.738 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -56.6 -54.54 44.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.246 -179.241 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -54.85 -48.01 73.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -178.134 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.55 -58.5 4.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -179.512 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.3 t -58.86 -39.47 77.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 -176.672 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . 0.481 ' OE1' ' NZ ' ' A' ' 65' ' ' LYS . 3.7 mm-40 -70.38 -16.25 62.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.326 -175.402 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 6.4 p -105.25 22.28 15.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.011 -178.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.509 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -54.56 149.28 21.86 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 178.254 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.509 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.05 99.86 Favored 'Cis proline' 0 C--N 1.359 1.099 0 C-N-CA 121.04 -2.483 . . . . 0.0 111.012 0.045 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -147.48 137.18 22.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.771 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.16 127.05 31.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 177.565 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.9 mt -85.85 -50.83 6.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.251 179.603 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.2 mtmt -143.77 155.17 44.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.351 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 50.3 mt-10 -134.58 126.22 28.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 -177.904 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.51 52.96 31.14 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.406 1.066 . . . . 0.0 110.997 178.143 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.9 m -110.0 159.65 9.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.311 179.155 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -60.44 143.74 52.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 1.087 . . . . 0.0 110.063 -179.785 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.11 -42.4 90.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.317 -178.705 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 95.0 m-20 -57.13 -40.38 77.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.219 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.36 -32.65 60.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 -178.642 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.2 -49.27 74.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.168 . . . . 0.0 109.343 -178.688 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -69.95 -36.08 75.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.27 -177.157 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -61.88 -48.67 79.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 109.245 -178.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . 0.443 ' O ' HD13 ' A' ' 110' ' ' LEU . 1.4 tm? -66.46 -58.34 5.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 109.309 -179.048 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 68.2 tttt -43.64 -48.06 7.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.424 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 11.3 mmmt -56.14 -41.35 75.24 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -64.17 -45.64 87.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 -176.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . 0.443 HD13 ' O ' ' A' ' 106' ' ' LEU . 7.7 mp -64.4 -39.56 94.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 39.1 mt-10 -62.28 -46.5 88.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -55.46 -33.27 63.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.237 179.096 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.99 -22.25 39.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 109.263 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 95.29 57.67 1.19 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.504 1.128 . . . . 0.0 110.981 178.574 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.39 148.24 51.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 0.76 . . . . 0.0 109.334 178.503 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 -87.32 120.09 28.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.288 -179.292 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 98.6 t -114.39 160.84 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.333 -179.085 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 32.4 tt0 -133.97 133.1 40.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 178.454 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 81.4 t -112.34 118.54 58.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.335 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 15.7 tttt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.292 -178.685 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 68.77 59.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.588 1.18 . . . . 0.0 109.267 179.503 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 33.5 mt-10 -136.65 162.34 33.42 Favored 'General case' 0 C--N 1.323 -0.573 0 O-C-N 124.527 1.142 . . . . 0.0 110.242 -179.772 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -85.06 117.98 24.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.355 179.684 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 22.0 mttm -125.95 92.65 3.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 24.4 p -116.51 26.88 9.56 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.558 1.161 . . . . 0.0 110.419 179.616 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 58.5 mt-10 -140.83 97.25 3.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.265 -178.795 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 67.8 m-85 -112.68 151.33 30.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.098 179.424 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -108.17 139.67 42.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.277 179.345 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 79.0 t -108.63 110.73 33.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.706 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 11.9 mt -108.64 147.82 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.23 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 45.6 tp -106.57 118.11 35.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.437 1.086 . . . . 0.0 109.358 178.052 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -93.8 -59.27 2.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 -177.662 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.89 125.89 22.76 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.458 1.099 . . . . 0.0 109.259 -178.274 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.37 -26.1 67.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 1.092 . . . . 0.0 109.277 178.132 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 77.07 -156.32 45.42 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.493 1.121 . . . . 0.0 110.939 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.17 38.45 1.0 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 0.779 . . . . 0.0 109.317 -177.042 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.6 t-20 -153.91 55.96 0.72 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -62.87 -26.71 68.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.08 . . . . 0.0 109.331 -179.241 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -65.57 -55.75 18.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 109.199 -177.074 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -61.97 -42.6 99.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -178.163 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 21.1 t -57.68 -58.96 4.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -178.403 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 41.0 mt -49.91 -35.87 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -176.709 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 89.4 mttt -66.78 -51.91 50.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.849 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.37 -41.55 69.31 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 86.0 t -64.23 -47.27 90.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.08 . . . . 0.0 109.396 -178.632 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -38.25 85.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.43 -31.45 63.29 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.27 -30.06 48.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 0.761 . . . . 0.0 109.274 -176.326 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.428 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 58.1 p -119.17 -75.49 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.334 -179.173 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.428 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 116.24 21.69 4.75 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.442 1.089 . . . . 0.0 110.988 -178.123 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.08 155.3 40.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.594 0.82 . . . . 0.0 109.363 179.262 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.14 144.22 24.4 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.582 1.177 . . . . 0.0 111.017 179.55 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.9 tt -40.16 -47.33 2.37 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 109.308 -179.567 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 14.9 tptt -59.5 -67.49 0.37 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 -179.215 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -40.34 -48.39 2.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -178.576 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.14 -47.27 86.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.413 1.071 . . . . 0.0 109.323 -177.694 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 tptm -55.36 -54.08 48.13 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.587 1.179 . . . . 0.0 109.297 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.98 -47.7 71.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.583 1.177 . . . . 0.0 109.29 -178.829 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.32 -60.6 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.596 1.185 . . . . 0.0 109.31 -179.346 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 85.0 t -59.25 -39.75 79.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.283 -176.778 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 23.7 mm-40 -70.6 -14.88 62.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.604 1.19 . . . . 0.0 110.28 -176.255 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 59.5 p -105.22 22.17 15.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 110.052 -177.868 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.498 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -63.52 150.38 90.21 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.498 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.93 156.75 99.89 Favored 'Cis proline' 0 C--N 1.36 1.176 0 C-N-CA 121.005 -2.498 . . . . 0.0 111.045 -0.929 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.51 150.14 21.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -78.5 140.04 38.61 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.238 177.721 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.0 mp -107.94 -36.46 6.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.082 . . . . 0.0 109.392 179.545 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.9 mtmt -145.66 148.91 33.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.467 1.104 . . . . 0.0 109.366 179.379 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.1 mt-10 -126.15 127.64 46.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.338 -178.818 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 52.03 66.33 2.67 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 177.904 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -112.98 160.9 12.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 0.773 . . . . 0.0 109.289 178.29 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 94.2 p -57.58 140.59 50.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 110.072 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 14.7 tmtt? -54.83 -45.56 74.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.278 -178.543 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -55.3 -40.62 71.3 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.446 1.091 . . . . 0.0 109.241 -176.414 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 59.9 m-20 -72.19 -34.64 68.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.245 -177.189 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.01 -50.07 65.54 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -71.27 -28.99 64.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.426 1.079 . . . . 0.0 110.289 -175.691 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -64.8 -52.12 58.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.393 1.058 . . . . 0.0 109.256 -176.905 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.0 tp -69.64 -38.62 77.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -178.549 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 35.3 tttp -56.01 -49.91 72.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -179.689 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.9 mttm -54.21 -43.68 71.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 -179.225 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.29 -40.41 90.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.148 . . . . 0.0 109.37 -179.035 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 7.6 mt -64.05 -42.18 97.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.442 1.089 . . . . 0.0 109.231 -177.825 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -68.63 -39.33 80.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 0.0 110.299 -179.02 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -55.81 -35.16 66.04 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.461 1.101 . . . . 0.0 110.304 178.352 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.73 -33.45 35.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.3 58.41 0.66 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.04 178.615 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.95 154.47 47.32 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.582 0.813 . . . . 0.0 109.396 178.631 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -98.85 119.61 37.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 110.291 -179.869 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 69.2 t -121.21 142.62 36.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.205 -178.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -107.98 132.96 52.97 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.555 1.16 . . . . 0.0 110.253 179.737 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 93.8 t -107.53 124.86 63.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.054 . . . . 0.0 109.312 179.303 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.7 tptt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.386 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 68.84 59.34 0.37 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.295 179.461 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -147.2 148.75 31.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 -179.688 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -95.95 117.96 31.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 62.6 tttt -111.83 108.7 18.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 32.6 p -122.88 13.64 9.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 110.401 -179.724 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 23.6 mt-10 -137.31 100.75 4.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 110.255 -178.918 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 58.9 m-85 -108.0 147.05 31.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 -179.853 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -108.3 129.68 55.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.782 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 77.1 t -104.54 110.31 30.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 -179.587 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.0 mp -109.31 148.57 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 109.38 179.784 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 28.3 tp -106.91 120.91 43.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 178.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.7 mttm -103.51 -46.46 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.331 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -133.51 136.1 44.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -84.11 -31.5 25.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.213 178.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.86 -168.45 51.06 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.031 -179.111 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -87.98 38.22 0.84 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.594 0.82 . . . . 0.0 109.248 -177.145 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 19.1 t-20 -152.7 56.97 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.227 -179.554 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -63.0 -26.1 68.7 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.295 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.78 -51.07 76.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -178.853 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.34 -41.08 94.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 -178.757 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 78.5 t -56.58 -60.4 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -178.843 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.7 mt -48.53 -37.12 7.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.357 -177.29 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 27.5 mtmt -66.14 -53.32 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 -179.245 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.74 -45.18 74.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.233 -178.852 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 52.6 t -60.02 -70.51 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.333 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 46.8 ttt-85 -47.09 -32.49 4.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -178.617 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.15 -34.52 64.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 111.023 -177.433 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.22 -21.3 27.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 0.759 . . . . 0.0 109.326 -177.312 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.423 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 70.5 p -116.37 -76.04 0.58 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.365 -177.808 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.423 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.75 22.03 4.09 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.409 1.068 . . . . 0.0 111.038 -178.781 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 16.1 mt -69.02 154.64 41.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 178.889 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.92 150.79 13.37 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 178.88 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 8.9 tp -44.84 -50.49 10.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 0.776 . . . . 0.0 109.321 -179.499 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -59.8 -63.03 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.14 . . . . 0.0 109.233 -179.353 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 58.1 mm-40 -42.2 -44.67 3.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 110.272 -178.372 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.62 -46.24 86.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.355 -177.421 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 75.1 tttt -57.0 -54.49 46.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.263 -179.709 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 86.5 m-20 -56.73 -46.84 81.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 -178.825 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 2.8 tm? -48.71 -58.55 4.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.445 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 48.7 t -59.39 -39.04 78.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.285 -177.138 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 38.4 mt-10 -71.34 -15.67 62.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -176.834 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 70.5 m -98.7 23.37 8.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 109.983 -177.596 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.53 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.15 146.23 92.53 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.348 178.466 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.53 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.07 154.21 99.48 Favored 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 121.027 -2.489 . . . . 0.0 110.933 0.18 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -153.4 141.57 20.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.489 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -73.1 132.6 43.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 178.207 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 81.9 mt -93.09 -43.3 8.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 177.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.7 mtmt -146.17 149.54 34.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.176 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.4 mt-10 -125.25 127.45 46.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 -179.207 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 53.98 63.8 4.82 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.097 . . . . 0.0 110.982 178.233 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 30.6 m -112.51 160.0 12.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.584 0.814 . . . . 0.0 109.306 178.443 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 98.2 p -57.83 141.76 48.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 179.83 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -45.56 77.71 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -178.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -54.69 -37.45 65.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.589 1.18 . . . . 0.0 109.316 -176.65 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 63.7 m-20 -76.13 -32.57 59.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.352 -177.196 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.58 -50.78 61.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -69.89 -31.99 70.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 110.225 -176.313 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -62.02 -51.14 69.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -177.506 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 14.9 tp -70.01 -38.5 75.97 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -178.855 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 30.4 ttpt -55.5 -50.57 69.59 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.549 1.155 . . . . 0.0 109.248 -179.808 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 84.4 mttt -54.32 -44.5 72.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 -178.656 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.35 -40.31 93.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.367 -178.908 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 9.2 mt -63.29 -42.41 99.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -178.066 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 13.8 mm-40 -68.24 -38.38 81.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.483 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -56.7 -36.17 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.261 178.134 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -79.43 -35.45 40.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 109.325 -178.389 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 106.76 58.0 0.61 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 178.46 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.51 164.92 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.319 178.041 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 21.3 tt0 -110.39 118.06 35.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 0.0 110.238 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 85.3 t -121.17 138.68 50.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.603 1.189 . . . . 0.0 109.323 -178.239 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 7.8 tp10 -98.99 133.13 43.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.243 179.301 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.3 t -108.61 124.7 65.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.591 1.182 . . . . 0.0 109.261 179.707 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 14.3 mtpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.366 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 43.01 58.81 3.13 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.409 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 54.4 mt-10 -103.72 169.43 8.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.388 1.055 . . . . 0.0 110.41 179.891 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -87.6 126.47 34.96 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.554 1.159 . . . . 0.0 110.34 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 70.6 mttt -111.92 78.72 1.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.361 -179.805 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 24.1 p -130.73 32.78 4.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.395 179.836 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 24.3 mt-10 -130.39 91.93 3.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.125 . . . . 0.0 110.262 -179.414 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 -112.45 142.78 44.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 110.987 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -109.18 139.35 44.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.24 -179.002 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 61.5 t -114.29 113.58 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.233 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.9 mp -108.45 146.85 13.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.568 1.168 . . . . 0.0 109.303 -179.401 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 3.4 tm? -104.18 116.77 32.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 177.373 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 12.5 mtmt -98.24 -54.27 3.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 109.24 -177.214 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.59 122.63 16.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 109.225 -178.376 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.98 -26.27 68.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.298 178.466 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.89 -156.97 46.57 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.496 1.123 . . . . 0.0 110.97 -179.675 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.83 39.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 0.72 . . . . 0.0 109.352 -177.79 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -153.57 57.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.779 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 21.2 tttm -62.15 -27.93 69.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -177.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.7 t -63.46 -63.04 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.443 1.089 . . . . 0.0 109.333 -177.176 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -53.52 -42.05 67.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 -178.128 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 52.4 t -57.29 -60.82 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.625 1.203 . . . . 0.0 109.281 -178.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 29.0 mt -50.32 -36.56 13.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.628 1.205 . . . . 0.0 109.41 -177.752 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -64.76 -53.75 42.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.126 . . . . 0.0 109.349 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.34 -42.58 70.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.227 -179.864 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 92.5 t -58.47 -72.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.57 1.169 . . . . 0.0 109.32 -179.651 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -48.11 -32.43 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 110.24 -178.44 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.16 -33.47 62.05 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.563 1.165 . . . . 0.0 111.052 -177.072 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.03 -23.01 25.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 0.756 . . . . 0.0 109.278 -176.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.8 p -116.93 -75.17 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.386 -177.617 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.03 18.82 4.97 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.549 1.156 . . . . 0.0 111.058 -178.142 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 89.2 mt -70.42 153.69 42.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.412 0.713 . . . . 0.0 109.334 178.75 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.49 143.77 30.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.417 1.073 . . . . 0.0 111.022 179.232 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -40.91 -46.36 2.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 0.776 . . . . 0.0 109.345 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.0 tptp -58.52 -66.16 0.54 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 109.244 -179.091 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -41.96 -45.59 3.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.443 1.089 . . . . 0.0 110.315 -179.08 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.06 -46.27 88.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -177.182 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.3 ttpm? -55.81 -54.46 44.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.502 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -56.57 -48.28 77.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.276 -177.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.5 tt -48.57 -59.33 3.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -178.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 88.7 t -59.3 -39.23 78.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.572 1.17 . . . . 0.0 109.219 -176.39 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -71.11 -15.91 62.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.611 1.194 . . . . 0.0 110.284 -177.212 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.4 m -104.08 21.0 17.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -178.106 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.511 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.28 150.98 4.01 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.365 178.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.511 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.7 Cg_endo -74.98 157.3 99.7 Favored 'Cis proline' 0 C--N 1.359 1.117 0 C-N-CA 121.037 -2.485 . . . . 0.0 111.008 -0.779 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.87 157.87 45.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 -179.019 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.49 113.3 25.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.55 1.156 . . . . 0.0 109.402 178.669 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.4 mt -83.28 -45.24 14.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.492 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.03 147.63 31.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.387 1.055 . . . . 0.0 109.362 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 -126.14 127.65 46.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.32 179.817 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.79 72.34 0.37 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.423 1.077 . . . . 0.0 110.996 179.249 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.4 m -123.13 167.83 16.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.541 0.789 . . . . 0.0 109.349 179.38 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.5 p -58.84 141.22 53.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.036 179.631 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 13.4 tmtt? -55.69 -44.33 77.26 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.134 . . . . 0.0 109.342 -179.026 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -56.19 -41.28 75.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.23 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -68.66 -37.03 79.31 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.442 1.089 . . . . 0.0 109.251 -177.31 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.86 -48.26 72.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -178.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 40.4 tt0 -71.44 -28.04 63.69 Favored 'General case' 0 C--N 1.327 -0.391 0 O-C-N 124.508 1.13 . . . . 0.0 110.363 -176.273 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.47 -52.11 55.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -177.143 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.6 tp -70.17 -40.08 74.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.263 -178.908 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -53.99 -50.49 66.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.865 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -55.04 -41.98 72.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.018 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.26 -40.52 90.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.659 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 6.9 mt -64.32 -42.71 96.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 -177.537 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.01 -43.84 91.17 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.451 1.094 . . . . 0.0 110.365 -179.81 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -55.43 -35.33 65.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.344 179.024 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.9 -31.79 35.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -178.799 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.02 58.47 0.79 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 178.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.56 157.06 43.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 0.758 . . . . 0.0 109.284 178.396 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 26.3 tp10 -104.06 120.32 40.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 -178.922 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 2.1 t -120.25 153.77 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.595 1.184 . . . . 0.0 109.309 178.623 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 37.7 tt0 -119.05 132.59 56.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 178.48 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 58.2 t -105.2 127.26 60.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 178.645 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -178.874 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.378 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -84.89 79.87 9.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.255 179.89 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 19.3 mm-40 -78.44 144.18 36.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.414 1.071 . . . . 0.0 110.324 -179.887 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 1.8 mp0 -92.24 154.28 18.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.479 1.112 . . . . 0.0 110.291 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -164.51 75.25 0.29 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.574 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 12.1 p -97.2 15.89 21.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.371 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 -145.44 107.97 4.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.4 1.063 . . . . 0.0 110.321 -179.791 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 77.6 m-85 -105.36 149.56 25.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 -179.06 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -110.06 123.92 50.54 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 179.206 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 56.9 t -94.19 109.81 22.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.48 1.113 . . . . 0.0 109.384 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 20.2 mt -107.95 147.59 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.162 . . . . 0.0 109.202 -179.278 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 18.8 tp -108.33 121.64 45.33 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.335 176.874 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 45.5 mttm -95.04 -56.27 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -177.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -141.85 122.72 14.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 109.277 -178.096 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.19 -23.49 67.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.351 178.644 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.25 -156.34 48.57 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.456 1.097 . . . . 0.0 110.951 -179.337 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.66 39.2 0.97 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 0.755 . . . . 0.0 109.224 -177.039 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -154.09 54.68 0.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.602 1.189 . . . . 0.0 109.307 179.733 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.3 ttpt -60.55 -24.81 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.609 1.193 . . . . 0.0 109.378 -179.421 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.3 t -64.82 -60.51 2.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -178.812 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.32 -44.84 80.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 -178.215 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 55.8 t -55.48 -60.87 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -178.74 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -48.75 -36.47 7.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -176.908 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 42.4 mttp -65.47 -52.87 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.78 -43.96 73.29 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.43 1.081 . . . . 0.0 109.319 -179.301 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 87.5 t -59.76 -70.75 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.433 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.78 -33.02 6.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.404 1.065 . . . . 0.0 110.254 -178.471 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.41 -33.67 61.17 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.407 1.067 . . . . 0.0 110.993 -177.37 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.57 -21.52 28.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 0.761 . . . . 0.0 109.326 -176.494 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' THR . . . . . 0.405 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.5 p -118.42 -75.25 0.58 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.398 -177.758 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . 0.405 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.04 21.32 4.19 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.575 1.172 . . . . 0.0 111.024 -178.513 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.3 mt -69.53 153.48 43.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 0.77 . . . . 0.0 109.315 178.675 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.38 145.33 27.42 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.445 1.09 . . . . 0.0 111.053 178.87 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.1 tt -41.4 -47.82 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 0.737 . . . . 0.0 109.348 179.455 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 12.7 ttpp -58.96 -65.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.328 -179.121 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.9 mm-40 -41.83 -45.29 3.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -178.485 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.2 -46.37 87.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.232 -177.529 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 41.1 tttp -55.73 -54.96 37.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.356 -179.636 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -56.05 -47.82 77.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -178.014 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 6.3 tp -48.68 -60.08 3.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.405 1.066 . . . . 0.0 109.264 -179.043 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.9 t -59.55 -38.89 77.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 -176.788 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -71.07 -15.84 62.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.405 1.066 . . . . 0.0 110.319 -175.339 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.0 p -106.14 20.3 19.18 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.987 -177.431 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.511 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.87 151.06 3.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.101 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.511 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.93 157.82 99.36 Favored 'Cis proline' 0 C--N 1.361 1.185 0 C-N-CA 121.062 -2.474 . . . . 0.0 110.991 -0.164 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.17 159.98 40.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 -177.383 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.87 116.61 28.93 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 177.302 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 82.6 mt -80.51 -50.24 10.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.239 179.009 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.8 mttt -142.52 156.07 45.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.413 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 61.9 mt-10 -131.73 124.78 30.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.421 1.075 . . . . 0.0 110.312 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 58.04 60.58 8.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 178.481 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 16.7 m -115.72 164.21 12.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 178.785 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 83.3 p -59.2 142.05 52.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.591 1.182 . . . . 0.0 110.015 -179.111 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? -60.78 -42.37 97.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.27 -179.045 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -56.98 -36.33 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -177.66 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -75.94 -35.93 59.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.33 -178.021 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.91 -47.62 77.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 -179.506 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 25.3 tt0 -70.57 -40.01 73.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 110.236 -176.674 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -54.91 -46.22 74.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 -177.098 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 12.3 tp -72.69 -37.68 67.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.283 -178.749 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -54.3 -49.12 70.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.232 -179.52 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 96.0 mttt -56.86 -48.57 77.8 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 -179.495 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.96 85.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.197 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 7.6 mt -63.16 -40.66 98.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -177.116 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -63.23 -44.32 95.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.532 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -56.14 -35.58 67.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.453 1.096 . . . . 0.0 110.312 179.242 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.25 -31.48 38.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.365 -179.063 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 100.76 57.2 0.88 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 178.726 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.63 161.19 31.13 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 0.772 . . . . 0.0 109.32 177.922 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -110.59 119.83 40.43 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 110.214 -179.89 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 2.1 t -121.02 149.55 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.36 178.824 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 38.5 tp10 -117.62 132.47 56.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 110.313 179.793 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 43.2 t -108.62 124.06 64.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.789 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 4.5 tptt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 179.827 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 88.5 m-85 -110.23 147.37 33.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -111.98 143.3 43.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.636 HG11 HD12 ' A' ' 106' ' ' LEU . 96.4 t -115.12 111.93 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.405 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.0 mt -107.92 148.74 11.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.818 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 44.6 tp -106.82 116.69 32.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 178.034 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 29.3 mttp -91.19 -56.09 3.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -177.396 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.15 127.17 27.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -178.161 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.69 -27.93 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 178.244 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.53 -161.84 46.88 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -178.723 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.14 38.34 0.92 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 -178.006 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 64' ' ' ASN . . . . . 0.493 ' O ' HG23 ' A' ' 68' ' ' VAL . 7.6 t-20 -154.56 57.6 0.69 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.542 1.151 . . . . 0.0 109.353 -179.802 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.7 ttmt -62.83 -29.41 70.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.249 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 48.0 t -63.69 -44.82 98.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -177.105 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.5 -39.07 74.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.319 -178.933 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.493 HG23 ' O ' ' A' ' 64' ' ' ASN . 79.2 t -59.43 -58.99 4.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.434 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -50.26 -36.25 12.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.171 . . . . 0.0 109.302 -177.45 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -65.38 -53.68 39.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.333 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.47 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.385 -179.869 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.709 HG22 HD21 ' A' ' 94' ' ' LEU . 78.7 t -59.3 -68.62 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.457 1.098 . . . . 0.0 109.371 -179.152 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.5 ttt85 -47.0 -33.86 5.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.28 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.77 -34.58 59.3 Favored Glycine 0 CA--C 1.528 0.906 0 O-C-N 124.539 1.15 . . . . 0.0 111.004 -177.131 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.76 -24.22 26.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 0.748 . . . . 0.0 109.334 -176.089 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.412 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 76.5 p -120.98 -76.42 0.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.408 -178.002 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.412 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.41 21.82 4.27 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 -177.926 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 67.7 mt -69.09 153.81 43.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 0.777 . . . . 0.0 109.393 179.873 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.45 145.09 23.95 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.504 1.128 . . . . 0.0 110.962 179.371 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.6 tt -41.53 -47.78 3.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 0.79 . . . . 0.0 109.33 -179.335 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.2 ttpp -59.45 -66.19 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 -178.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -40.86 -47.32 2.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.274 -178.673 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.68 -46.83 88.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 -177.823 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -55.88 -54.97 38.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.386 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.6 -48.0 75.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 -178.401 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 10.1 tp -49.35 -59.79 3.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.5 t -59.19 -40.09 80.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.285 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -72.52 -14.37 61.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 110.247 -176.754 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.7 m -104.85 20.77 18.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.025 -177.543 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.537 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -57.95 150.35 50.22 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 179.102 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.537 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.87 99.35 Favored 'Cis proline' 0 C--N 1.36 1.163 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.106 -0.465 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.81 146.35 20.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.251 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.98 140.38 40.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 178.547 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.709 HD21 HG22 ' A' ' 72' ' ' VAL . 8.5 mp -110.11 -33.19 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 178.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.5 mtpt -146.42 148.32 32.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.8 mt-10 -135.17 124.45 24.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.444 1.09 . . . . 0.0 110.228 -178.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 61.03 56.44 24.02 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.47 1.106 . . . . 0.0 110.951 178.053 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.1 m -112.18 159.2 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.292 179.336 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.64 142.29 45.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.993 -179.387 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -54.5 -45.01 73.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.279 -179.7 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.09 -39.59 66.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.302 -177.24 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 67.8 m-20 -73.9 -32.34 63.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.594 1.184 . . . . 0.0 109.296 -179.024 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.65 -51.93 60.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.556 1.16 . . . . 0.0 109.373 -178.017 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -68.94 -26.37 65.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.311 -177.412 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.6 -50.19 59.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.642 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.6 tm? -65.45 -44.95 85.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.578 1.174 . . . . 0.0 109.299 -179.311 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 71.8 tttt -56.46 -50.46 71.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.584 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 25.6 mtmt -53.73 -39.73 65.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 -178.055 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.72 -41.33 92.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.285 -177.577 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.39 -45.66 92.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 109.305 179.614 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 21.3 mt-10 -66.39 -37.5 85.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.258 -176.799 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -57.33 -37.73 72.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.295 178.885 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.04 -30.75 27.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 -178.878 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.78 60.19 0.69 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.332 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.77 168.95 15.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.442 0.731 . . . . 0.0 109.288 -179.712 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -107.39 121.12 43.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.041 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.467 HG12 ' N ' ' A' ' 118' ' ' GLU . 16.7 t -110.77 167.5 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -178.836 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.467 ' N ' HG12 ' A' ' 117' ' ' VAL . 6.9 tp10 -137.5 129.98 29.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 110.276 176.769 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 86.0 t -106.03 125.79 61.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.311 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.635 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.329 -0.248 . . . . 0.0 110.329 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 53.5 m-85 -104.67 155.32 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.963 -178.023 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -110.1 133.01 53.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 178.139 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.537 HG11 HD12 ' A' ' 106' ' ' LEU . 80.1 t -110.51 112.01 38.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -178.378 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -106.16 145.3 14.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 178.89 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' LEU . . . . . 0.506 ' O ' HD23 ' A' ' 58' ' ' LEU . 5.7 tt -97.14 112.67 24.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 175.736 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.64 -62.29 1.54 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.223 -176.31 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -140.98 127.31 19.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.252 -177.815 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.5 -24.63 67.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 0.0 109.33 178.272 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.48 -154.74 46.17 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.556 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.29 38.5 0.97 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.424 0.72 . . . . 0.0 109.307 -176.799 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 64' ' ' ASN . . . . . 0.48 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.0 t-20 -153.96 56.52 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.383 -179.331 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.0 ttpt -63.44 -26.01 68.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.393 -177.634 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 79.1 t -65.27 -64.66 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.429 1.08 . . . . 0.0 109.276 -177.549 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.41 68.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 -178.46 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 64' ' ' ASN . 44.1 t -56.71 -58.89 3.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.428 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.1 mm -50.29 -35.89 12.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 35.0 mttt -66.0 -52.29 50.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.4 -42.03 73.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.688 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.491 HG22 HD21 ' A' ' 94' ' ' LEU . 79.1 t -60.17 -73.59 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.25 -177.521 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 15.4 ptm180 -49.74 -30.95 10.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -178.193 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.2 -33.69 61.77 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.0 111.007 -177.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.48 -22.28 26.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.379 0.693 . . . . 0.0 109.347 -177.185 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.7 p -116.55 -75.77 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 0.0 110.417 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.2 19.28 4.33 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.509 1.13 . . . . 0.0 111.03 -178.124 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.1 mt -69.04 152.49 45.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 0.0 109.282 179.396 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.89 145.6 24.66 Favored Glycine 0 CA--C 1.528 0.901 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 178.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.11 -47.87 3.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.7 ttmp? -59.34 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 -178.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 25.9 mm-40 -41.26 -46.94 3.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.404 -178.942 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.91 -47.03 86.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -177.737 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 20.9 ttpp -56.33 -55.2 36.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.559 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -55.47 -47.7 75.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.61 1.194 . . . . 0.0 109.213 -178.334 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -49.27 -59.67 3.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.072 . . . . 0.0 109.393 -178.342 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 52.8 t -59.35 -39.76 79.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.239 -177.223 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -72.29 -14.44 61.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 0.0 110.32 -176.049 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.5 p -107.27 19.92 19.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.123 . . . . 0.0 110.015 -177.847 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.539 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.58 151.32 7.97 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 178.917 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.539 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 159.09 98.52 Favored 'Cis proline' 0 C--N 1.361 1.19 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.008 -0.061 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.93 161.82 36.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -178.051 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.68 113.21 25.43 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.466 1.104 . . . . 0.0 109.342 178.079 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.491 HD21 HG22 ' A' ' 72' ' ' VAL . 8.3 mt -82.75 -46.21 13.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 178.055 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mtpt -145.36 148.15 33.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.364 179.421 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -124.55 127.87 48.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 110.318 -179.666 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.94 78.92 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.0 m -127.28 170.53 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.523 0.778 . . . . 0.0 109.314 179.777 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 88.1 p -60.33 140.56 57.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.937 -179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -53.69 -44.77 70.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.25 -179.67 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -54.69 -43.12 72.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -177.056 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.5 m-20 -67.65 -35.96 79.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 -178.534 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.74 -48.68 76.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.32 -178.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.1 mm-40 -68.69 -28.36 66.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.448 1.093 . . . . 0.0 110.374 -177.869 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.62 -51.12 53.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.603 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.9 tm? -65.34 -47.17 77.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.116 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 61.8 tttt -53.43 -50.06 66.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -178.611 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -53.99 -39.8 66.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -178.08 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.32 -42.35 93.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.295 -177.167 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.98 -45.28 93.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.481 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 59.0 mt-10 -64.98 -40.13 94.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 110.215 -177.113 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 53.4 mt-10 -56.99 -38.4 73.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.331 -179.558 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.61 -27.82 31.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.603 1.189 . . . . 0.0 109.29 -178.155 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.95 59.53 0.85 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.573 1.171 . . . . 0.0 111.07 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.7 164.64 22.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 0.0 109.226 -178.68 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -102.85 121.21 42.03 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -178.832 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.434 HG12 ' N ' ' A' ' 118' ' ' GLU . 42.2 t -110.97 162.87 8.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.486 1.116 . . . . 0.0 109.348 -179.511 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.434 ' N ' HG12 ' A' ' 117' ' ' VAL . 30.5 tt0 -130.6 131.06 44.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.3 177.07 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 22.0 t -118.13 113.01 40.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 178.596 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.365 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.4 m-85 -112.4 146.17 38.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.638 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -109.33 141.79 41.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.238 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.647 HG11 HD12 ' A' ' 106' ' ' LEU . 48.4 t -115.16 113.49 43.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 109.333 -179.914 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.7 mm -107.5 146.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.313 -179.772 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 11.8 tp -102.05 115.04 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.303 176.73 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -91.92 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -176.427 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.428 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -134.34 128.76 34.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -177.44 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.86 -27.87 67.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 177.499 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.42 -156.57 43.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -178.668 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.52 37.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.439 0.729 . . . . 0.0 109.292 -177.516 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -154.63 59.27 0.68 Allowed 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 -179.502 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -28.19 69.58 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -178.933 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 70.7 t -64.26 -63.3 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 109.292 -177.896 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.32 -36.62 66.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.46 1.1 . . . . 0.0 109.216 -177.613 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.44 ' O ' HG23 ' A' ' 72' ' ' VAL . 12.1 t -60.45 -58.5 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 -179.569 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 34.8 mt -50.8 -35.85 14.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 0.0 109.284 -178.239 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -66.06 -51.59 56.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.3 179.736 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.56 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.308 -179.789 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.618 HG22 HD21 ' A' ' 94' ' ' LEU . 69.3 t -59.17 -74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.374 1.046 . . . . 0.0 109.337 -177.932 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.2 ptt85 -50.64 -31.94 17.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.105 . . . . 0.0 110.248 -178.045 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.27 -29.24 66.65 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.583 1.177 . . . . 0.0 110.967 -177.225 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -89.28 -22.98 22.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 0.784 . . . . 0.0 109.266 -177.651 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.2 p -116.6 -72.65 0.68 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 110.514 -177.576 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 120.47 16.52 4.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.537 1.148 . . . . 0.0 110.982 -178.521 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 23.4 mt -70.5 153.45 42.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.207 178.663 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.49 141.16 31.78 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.471 1.107 . . . . 0.0 110.996 179.565 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.5 tt -46.16 -45.08 16.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 0.779 . . . . 0.0 109.299 -179.439 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -42.05 97.29 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -178.021 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -64.94 -42.16 94.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.142 . . . . 0.0 110.255 -178.628 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.54 -42.34 98.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 8.1 tppt? -58.36 -54.89 41.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -179.662 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -56.67 -49.43 75.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 -179.102 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.8 tp -48.26 -58.78 4.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.349 -179.297 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 58.7 t -58.82 -40.06 78.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -176.352 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -71.59 -15.12 62.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 110.288 -176.56 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.2 p -106.4 19.62 20.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.007 -177.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.534 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.21 151.66 2.39 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.158 . . . . 0.0 109.325 178.537 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.534 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.01 158.35 99.05 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 120.993 -2.503 . . . . 0.0 110.988 -0.803 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.45 156.53 48.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -178.155 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.93 113.12 25.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.618 HD21 HG22 ' A' ' 72' ' ' VAL . 7.5 mt -82.24 -46.76 13.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 109.314 179.565 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 148.62 33.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.495 1.122 . . . . 0.0 109.227 -179.345 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.7 mt-10 -124.95 128.89 49.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.448 1.093 . . . . 0.0 110.338 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.53 77.37 0.08 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.13 . . . . 0.0 111.058 179.358 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 5.3 m -125.01 168.53 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.793 . . . . 0.0 109.358 178.827 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.7 p -60.02 140.28 56.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.966 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -52.31 -44.61 65.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 -179.228 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.78 -41.77 74.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -176.622 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.8 m-20 -69.44 -36.48 76.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 -177.555 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.08 -48.88 76.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -178.933 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 29.0 mm-40 -69.16 -23.47 63.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 110.314 -177.554 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -72.31 -51.82 19.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 -179.296 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.654 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.3 tm? -65.74 -44.64 85.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.237 -178.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -55.25 -49.96 70.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.385 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 44.6 mttm -52.77 -40.32 63.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 -179.37 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.84 -40.33 91.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.252 -177.201 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.54 -47.08 85.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.291 179.254 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -68.13 -35.97 78.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 110.271 -176.016 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -57.63 -38.19 74.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.07 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.09 -30.53 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.35 60.07 0.71 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.075 179.394 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.73 162.5 27.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 109.263 -179.751 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 116' ' ' GLU . . . . . 0.428 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 3.4 tt0 -99.16 120.41 39.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.33 -178.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.45 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.3 t -111.1 165.68 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 109.212 -179.261 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' HG12 ' A' ' 117' ' ' VAL . 0.0 OUTLIER -140.17 131.8 27.2 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.097 . . . . 0.0 110.348 177.452 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 32.6 t -113.58 120.52 63.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 0.0 109.229 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 179.752 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 91.0 m-85 -113.32 144.79 42.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.591 1.182 . . . . 0.0 110.996 179.657 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -110.71 144.36 39.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.379 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.591 HG11 HD12 ' A' ' 106' ' ' LEU . 50.1 t -119.45 114.35 44.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.105 . . . . 0.0 109.332 -179.571 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -107.15 146.58 13.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.256 -179.755 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -100.37 114.58 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.445 1.091 . . . . 0.0 109.291 176.002 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.0 mmtt -91.83 -57.48 2.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.325 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.54 128.34 29.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -177.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.53 -28.27 68.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.29 178.124 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.4 -162.81 46.08 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.552 1.158 . . . . 0.0 110.982 -178.929 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.04 38.39 0.89 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 0.728 . . . . 0.0 109.338 -177.805 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 64' ' ' ASN . . . . . 0.49 ' O ' HG23 ' A' ' 68' ' ' VAL . 14.1 t-20 -154.5 58.67 0.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -28.81 70.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.094 . . . . 0.0 109.257 -178.763 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 99.3 t -63.83 -47.64 89.93 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.536 1.147 . . . . 0.0 109.325 -177.233 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.43 -37.35 77.38 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.558 1.161 . . . . 0.0 109.32 -178.558 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.49 HG23 ' O ' ' A' ' 64' ' ' ASN . 53.2 t -59.5 -59.06 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.376 -179.348 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 63.6 mt -50.57 -36.26 14.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -177.704 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 61.0 mttm -65.36 -53.85 37.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.276 179.46 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -40.05 68.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.252 -179.54 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.563 HG22 HD21 ' A' ' 94' ' ' LEU . 71.2 t -60.55 -68.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.373 -179.707 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 mtt-85 -47.4 -33.77 6.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.298 -179.621 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.08 -32.87 62.75 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 110.947 -177.211 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.4 -24.06 25.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 0.768 . . . . 0.0 109.309 -176.934 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.419 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.5 p -121.44 -76.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 -177.946 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.419 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.65 21.0 4.43 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.124 . . . . 0.0 111.06 -178.514 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 19.7 mt -69.7 153.67 43.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.776 . . . . 0.0 109.315 179.292 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.3 143.29 26.9 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.508 1.13 . . . . 0.0 110.894 179.446 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.7 tt -40.49 -45.9 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 0.757 . . . . 0.0 109.361 -179.87 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.6 tmmt? -59.3 -67.32 0.39 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.284 -179.074 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 74.6 mm-40 -41.9 -47.63 4.3 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.394 1.059 . . . . 0.0 110.237 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.29 -46.66 89.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -177.183 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 57.0 tttm -55.93 -54.56 43.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 -179.457 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 64.5 m-20 -54.18 -47.56 71.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.301 -178.326 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 12.4 tp -50.25 -58.42 5.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 -178.626 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 41.5 t -58.85 -40.35 79.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.517 1.136 . . . . 0.0 109.337 -177.723 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 27.4 mm-40 -72.98 -11.54 60.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 110.302 -175.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 55.7 m -108.33 19.64 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 0.0 109.943 -178.041 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -51.4 149.96 6.97 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.559 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.6 Cg_endo -74.96 159.3 98.2 Favored 'Cis proline' 0 C--N 1.361 1.192 0 C-N-CA 120.973 -2.511 . . . . 0.0 111.071 -0.56 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.63 160.08 40.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 -177.341 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.26 113.17 25.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.563 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -82.99 -45.92 13.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 179.02 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt -145.23 149.51 35.03 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.167 . . . . 0.0 109.317 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 -126.18 127.9 46.42 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.617 1.198 . . . . 0.0 110.233 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.91 77.16 0.08 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.536 1.148 . . . . 0.0 110.975 179.882 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 22.5 m -124.85 168.28 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 109.329 178.813 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.7 p -60.25 139.85 57.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 109.994 179.694 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -45.49 67.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.129 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.0 m-20 -56.11 -41.64 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.368 -175.942 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -70.3 -35.24 73.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.206 -178.174 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.3 -48.77 74.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.328 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -69.4 -24.25 63.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -177.618 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -71.35 -51.39 24.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.688 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.654 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.3 tm? -65.02 -44.59 88.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 -179.03 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.8 tttt -54.79 -50.34 68.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 109.339 -179.534 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -53.28 -39.5 63.97 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.539 1.15 . . . . 0.0 109.342 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.26 -42.48 93.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.399 1.062 . . . . 0.0 109.28 -176.727 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.91 -45.44 92.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 109.291 179.661 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -66.71 -37.25 84.31 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.501 1.126 . . . . 0.0 110.321 -177.182 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 32.2 mm-40 -58.18 -38.45 76.71 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.269 179.385 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.39 -31.36 33.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -178.817 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.02 58.79 0.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 0.0 110.952 179.869 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.22 166.25 18.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 109.269 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -102.33 119.63 39.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.375 -179.624 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -112.22 160.73 11.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 109.255 -179.462 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 16.8 tp10 -131.91 132.3 43.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.255 178.582 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 38.6 t -116.56 116.41 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 109.285 178.384 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.329 -0.248 . . . . 0.0 110.329 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 48.9 m-85 -107.8 143.43 36.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.572 1.17 . . . . 0.0 111.007 179.402 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -111.69 136.71 50.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.884 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.403 HG21 ' HA ' ' A' ' 103' ' ' ALA . 49.2 t -111.97 112.79 42.03 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.404 0 O-C-N 124.414 1.071 . . . . 0.0 109.228 -179.018 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 5.5 mt -108.19 148.02 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.366 179.272 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' LEU . . . . . 0.671 ' HB2' HD11 ' A' ' 94' ' ' LEU . 0.0 OUTLIER -105.29 119.17 38.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 0.0 109.302 176.586 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -91.57 -58.85 2.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 109.246 -178.101 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.68 126.82 24.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -178.419 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.99 -25.72 67.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.008 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.96 -156.49 47.54 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.467 1.104 . . . . 0.0 110.885 -179.22 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 39.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.295 -177.42 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.3 t-20 -153.13 54.77 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.335 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.1 tttt -60.26 -25.81 65.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.318 -178.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 92.0 t -65.08 -62.48 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.5 -44.75 72.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.272 -178.287 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.411 ' O ' HG23 ' A' ' 72' ' ' VAL . 45.4 t -55.91 -62.06 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -178.574 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.7 mm -48.89 -36.46 8.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.43 1.082 . . . . 0.0 109.308 -177.621 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 20.5 mtpp -65.5 -52.42 52.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 71' ' ' ALA . . . . . 0.44 ' HB1' HD11 ' A' ' 106' ' ' LEU . . . -55.3 -44.42 75.74 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.066 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.411 HG23 ' O ' ' A' ' 68' ' ' VAL . 68.9 t -59.46 -71.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.362 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 2.8 ttt-85 -48.81 -32.43 8.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.23 -178.29 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.23 -32.37 62.84 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -177.107 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.8 -22.05 26.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.545 0.791 . . . . 0.0 109.285 -177.077 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 81.6 p -117.93 -75.36 0.58 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 -177.833 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.15 20.92 4.65 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.459 1.1 . . . . 0.0 110.99 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 9.9 mt -69.03 153.97 42.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.287 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.82 145.12 25.47 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.592 1.183 . . . . 0.0 110.969 179.443 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 7.0 tp -40.89 -48.23 3.09 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 0.761 . . . . 0.0 109.329 179.852 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 41.4 tttm -59.36 -65.6 0.65 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 -179.139 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -40.58 -47.38 2.7 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.597 1.186 . . . . 0.0 110.264 -178.154 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.14 -47.25 85.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -178.263 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -55.57 -55.61 29.96 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 0.0 109.328 -179.747 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -55.31 -48.65 73.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.331 -177.817 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.83 -59.57 3.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.782 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.3 t -58.94 -38.96 76.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.237 -177.059 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -70.8 -14.54 62.46 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.502 1.126 . . . . 0.0 110.363 -176.943 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 67.8 m -105.88 21.14 17.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.971 -177.795 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.538 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.34 149.68 5.22 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.037 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.538 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 158.73 98.82 Favored 'Cis proline' 0 C--N 1.361 1.2 0 C-N-CA 120.9 -2.542 . . . . 0.0 110.935 -0.805 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.8 158.52 44.19 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 -178.214 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.38 116.71 29.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.339 178.311 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.671 HD11 ' HB2' ' A' ' 58' ' ' LEU . 42.3 mt -82.23 -47.45 12.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.371 1.044 . . . . 0.0 109.298 178.896 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -144.42 151.41 39.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 -179.119 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.5 mt-10 -133.24 124.81 28.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.08 58.22 15.2 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 110.994 178.632 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 35.7 m -117.19 163.67 14.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.51 0.771 . . . . 0.0 109.249 178.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 96.0 p -61.26 145.13 52.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 109.946 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 18.4 tttm -58.21 -40.62 82.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -178.725 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -56.5 -40.26 74.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.583 1.177 . . . . 0.0 109.361 -177.829 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 76.9 m-20 -72.45 -35.39 68.27 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.504 1.127 . . . . 0.0 109.361 -177.53 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 103' ' ' ALA . . . . . 0.403 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -64.56 -49.68 70.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 109.21 -179.297 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -69.41 -24.84 63.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.324 -176.261 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.99 -53.42 26.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -177.543 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.44 HD11 ' HB1' ' A' ' 71' ' ' ALA . 17.1 tp -68.48 -39.86 81.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.231 -178.667 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 3.2 tmmt? -55.46 -49.58 72.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.448 1.093 . . . . 0.0 109.244 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.3 mttt -54.27 -40.25 67.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.693 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.31 -40.56 93.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -177.627 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 110' ' ' LEU . . . . . 0.404 HD23 ' O ' ' A' ' 106' ' ' LEU . 0.5 OUTLIER -62.11 -45.61 92.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 109.35 179.031 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -66.42 -38.76 88.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.309 -177.006 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.8 mt-10 -57.04 -36.69 70.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 110.257 179.508 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.62 -32.97 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.42 58.95 0.64 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.297 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.35 159.93 33.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 -179.313 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -97.96 119.21 36.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.094 . . . . 0.0 110.287 -179.387 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.476 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.7 t -110.95 166.76 5.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -178.859 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.476 ' N ' HG12 ' A' ' 117' ' ' VAL . 5.2 tp10 -133.6 130.12 37.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 0.0 110.313 175.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.3 t -118.14 114.5 45.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.291 179.211 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 25.5 mt-10 . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.5 m-85 -110.9 147.84 33.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -109.16 142.16 40.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.406 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.603 HG11 HD12 ' A' ' 106' ' ' LEU . 92.5 t -115.63 113.62 43.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.585 1.178 . . . . 0.0 109.342 -179.018 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.407 HG23 ' O ' ' A' ' 92' ' ' ALA . 71.9 mt -106.79 145.02 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 179.452 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 22.0 tp -99.66 113.26 25.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 176.084 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 10.2 mmtp -89.03 -62.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 1.168 . . . . 0.0 109.316 -175.812 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -138.25 128.61 26.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -177.275 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.67 -25.11 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 178.346 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 74.61 -153.04 45.41 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.56 1.162 . . . . 0.0 111.067 -179.121 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.04 37.72 0.94 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 109.308 -177.665 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 64' ' ' ASN . . . . . 0.463 ' O ' HG23 ' A' ' 68' ' ' VAL . 8.4 t-20 -154.63 57.1 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.758 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -63.17 -26.93 69.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 65.2 t -65.36 -62.64 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.83 -39.91 69.06 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 -177.501 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.463 HG23 ' O ' ' A' ' 64' ' ' ASN . 45.4 t -59.07 -58.29 7.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -178.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 40.5 mt -52.13 -35.91 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -177.755 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 8.4 mttt -65.81 -54.04 32.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.807 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.7 -40.77 69.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -179.332 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.607 HG22 HD21 ' A' ' 94' ' ' LEU . 75.6 t -61.43 -68.0 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 0.0 109.354 -179.133 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 3.8 ttp-105 -49.2 -35.22 16.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.1 . . . . 0.0 110.293 -179.26 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.82 -29.31 65.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.92 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.5 -26.92 25.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 0.781 . . . . 0.0 109.26 -176.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 40.3 p -114.12 -73.43 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 110.407 -178.15 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.15 17.78 5.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.14 . . . . 0.0 111.085 -174.679 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 64.2 mt -69.56 152.8 44.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.596 0.821 . . . . 0.0 109.368 -179.304 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.03 144.08 28.33 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 178.633 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 4.3 tp -40.56 -47.49 2.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 0.748 . . . . 0.0 109.308 179.612 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 68.0 tttt -59.65 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.36 -179.596 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 -40.32 -47.54 2.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 110.219 -178.393 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.27 -47.42 86.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 -177.832 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.4 tppp? -55.73 -54.6 42.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.61 -48.24 72.43 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.555 1.159 . . . . 0.0 109.248 -178.522 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.9 tp -47.81 -60.64 2.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.348 -178.773 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.7 t -59.07 -38.88 76.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -177.221 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -69.61 -16.17 63.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 -176.922 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.7 m -106.69 20.86 18.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.979 -177.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.535 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.54 150.1 9.7 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.094 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.535 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.05 158.59 98.85 Favored 'Cis proline' 0 C--N 1.359 1.129 0 C-N-CA 121.036 -2.485 . . . . 0.0 110.93 -0.607 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 92' ' ' ALA . . . . . 0.407 ' O ' HG23 ' A' ' 57' ' ' ILE . . . -138.16 158.99 43.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -178.162 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.66 113.34 25.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.305 178.811 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.607 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -81.47 -47.7 12.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.094 . . . . 0.0 109.295 179.32 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.0 mtmt -144.24 150.84 38.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 179.752 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -125.4 128.52 48.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 -178.798 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.51 78.42 0.06 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.019 179.485 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 18.3 m -125.72 169.5 17.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.282 178.548 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.8 p -60.81 139.18 58.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.967 179.535 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 8.1 tttt -52.92 -44.7 67.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.28 -179.181 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -55.48 -42.28 74.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.621 1.2 . . . . 0.0 109.289 -176.633 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 84.0 m-20 -68.56 -36.61 79.0 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 -179.238 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -61.87 -48.76 79.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -25.73 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 -177.007 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.91 -51.38 33.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 1.075 . . . . 0.0 109.276 -179.159 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.644 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.7 tm? -65.05 -45.73 84.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.322 -179.163 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -55.5 -50.3 70.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.403 -178.775 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 41.3 mttt -53.11 -41.06 64.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.248 -178.524 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.04 93.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -176.293 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.49 -45.85 88.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.397 1.06 . . . . 0.0 109.368 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -66.3 -37.2 84.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.616 1.198 . . . . 0.0 110.277 -177.424 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 35.5 mm-40 -58.48 -38.3 77.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 179.538 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.63 -29.32 30.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 101.27 58.8 0.81 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 179.506 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.11 158.68 37.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 0.74 . . . . 0.0 109.311 -179.4 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -93.78 119.88 33.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.438 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.456 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -113.4 161.04 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 0.0 109.298 -179.244 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.456 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 17.2 tt0 -135.91 133.19 37.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.246 178.004 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 26.4 t -110.57 121.25 63.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.184 . . . . 0.0 109.31 179.475 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.4 tttt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.211 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.4 mt-10 . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 110.278 -0.268 . . . . 0.0 110.278 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 80.5 m-85 -111.21 143.82 41.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 110.992 179.822 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.8 m-20 -110.22 141.73 42.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.28 179.25 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.541 HG11 HD12 ' A' ' 106' ' ' LEU . 47.3 t -115.81 112.32 39.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.339 -179.645 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 25.9 mt -108.1 147.95 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 15.1 tp -104.43 117.16 33.5 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 176.664 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -93.8 -56.9 2.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -176.797 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.93 128.66 30.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.41 1.068 . . . . 0.0 109.317 -178.65 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -67.18 -28.88 68.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.333 178.384 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 82.52 -164.56 43.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -178.568 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.65 37.95 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 109.362 -178.217 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 64' ' ' ASN . . . . . 0.527 ' O ' HG23 ' A' ' 68' ' ' VAL . 21.5 t-20 -154.35 61.81 0.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.343 179.658 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.0 ttpt -63.97 -29.68 70.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.261 -177.889 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 73.4 t -63.8 -62.26 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.321 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.3 -40.13 67.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.31 -178.543 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.527 HG23 ' O ' ' A' ' 64' ' ' ASN . 42.0 t -57.9 -58.48 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.123 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 33.0 mt -51.13 -36.03 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -176.892 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 10.2 mttm -66.3 -54.15 28.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.59 -41.72 70.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.272 -179.241 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 31.5 t -60.62 -69.31 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.386 1.054 . . . . 0.0 109.333 -179.085 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 22.9 ttp180 -47.89 -33.56 7.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 110.275 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -73.75 -34.2 56.75 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.491 1.12 . . . . 0.0 111.08 -177.839 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.69 -23.43 29.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 0.731 . . . . 0.0 109.284 -176.176 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.418 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.8 p -115.88 -76.44 0.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.368 -177.732 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.418 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.71 18.08 5.34 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.482 1.114 . . . . 0.0 110.985 -177.886 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 82.4 mt -69.16 153.58 43.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.329 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 79' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.58 143.9 26.85 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.52 1.137 . . . . 0.0 111.031 178.932 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 80' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 79' ' ' GLY . 0.1 OUTLIER -40.49 -47.32 2.62 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.512 0.772 . . . . 0.0 109.275 -179.659 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 46.9 tttp -59.56 -66.26 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.213 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 52.8 mm-40 -41.23 -47.09 3.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.318 -177.71 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.07 -47.31 85.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.405 1.065 . . . . 0.0 109.303 -177.736 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 28.4 tptt -57.0 -55.37 35.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 -179.748 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.6 m-20 -54.45 -45.21 73.04 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -178.084 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 16.4 tp -55.08 -53.75 51.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.676 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.5 t -58.16 -41.97 82.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.379 1.049 . . . . 0.0 109.211 -177.773 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -77.52 -8.02 57.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -176.753 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 69.9 m -105.51 17.38 23.97 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.599 1.187 . . . . 0.0 110.027 -179.066 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.546 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.49 150.06 86.68 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 0.0 109.302 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.546 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.01 155.55 99.96 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.969 -2.513 . . . . 0.0 110.963 0.146 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.77 146.69 20.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.366 1.041 . . . . 0.0 109.364 -179.017 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -74.51 136.15 42.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.321 178.778 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.8 mt -99.96 -38.38 8.62 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 177.947 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.7 mtpp -145.86 149.25 33.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.169 . . . . 0.0 109.18 -178.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -127.84 127.2 43.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 50.09 69.21 1.12 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 178.899 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.5 m -118.91 164.41 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 178.912 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 89.8 p -59.47 139.6 56.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.964 -179.191 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 26.6 tptp -52.47 -44.84 65.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.373 -179.781 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 77.8 m-20 -55.01 -42.35 72.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 66.9 m-20 -69.68 -35.84 75.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -178.089 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.8 -48.87 75.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.367 -179.107 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 -68.63 -31.8 71.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 110.351 -177.691 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.51 -49.92 67.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.531 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.541 HD12 HG11 ' A' ' 56' ' ' VAL . 3.3 tm? -65.46 -51.68 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.277 -178.115 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.54 -49.71 35.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 -179.888 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 20.2 mttm -53.86 -39.32 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -178.758 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.44 -41.67 93.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.281 -177.821 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.13 -44.63 96.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 109.369 179.108 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 -65.33 -39.12 92.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.284 -177.45 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -56.56 -36.91 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.301 178.839 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.4 -33.16 28.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.398 1.061 . . . . 0.0 109.226 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.2 59.83 0.72 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -127.68 170.96 12.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.393 0.701 . . . . 0.0 109.291 -178.451 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -107.39 120.79 43.14 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.449 HG12 ' N ' ' A' ' 118' ' ' GLU . 84.9 t -113.6 162.28 11.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -178.041 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.449 ' N ' HG12 ' A' ' 117' ' ' VAL . 22.9 tt0 -136.04 131.47 34.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 177.775 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 83.9 t -108.85 124.7 65.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.175 -178.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 10.5 tptt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.267 179.229 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.2 mt-10 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -116.43 163.7 15.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.063 . . . . 0.0 111.035 178.841 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -103.34 141.21 36.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.605 1.191 . . . . 0.0 109.273 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.442 HG11 HD12 ' A' ' 106' ' ' LEU . 70.4 t -107.23 110.95 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 -178.676 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 74.5 mt -108.66 148.22 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.888 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' LEU . . . . . 0.41 ' C ' HD13 ' A' ' 58' ' ' LEU . 3.1 tm? -105.37 115.14 29.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.343 175.622 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.5 mtpm? -87.7 -61.19 1.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -176.474 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.18 127.59 26.57 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 -178.603 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 61' ' ' ALA . . . . . 0.414 ' HA ' HG21 ' A' ' 68' ' ' VAL . . . -65.38 -26.33 67.96 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.439 1.087 . . . . 0.0 109.245 179.027 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.1 -159.09 46.88 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.493 1.12 . . . . 0.0 111.082 -179.036 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.47 37.19 0.9 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -177.554 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -154.01 57.98 0.72 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.575 1.172 . . . . 0.0 109.342 -179.11 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 ttpt -63.62 -26.36 68.64 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 1.09 . . . . 0.0 109.374 -178.406 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 51.9 t -64.5 -45.34 95.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -177.671 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.62 -42.24 71.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -177.876 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.484 ' O ' HG23 ' A' ' 72' ' ' VAL . 70.6 t -57.9 -58.94 4.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.409 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 44.6 mt -49.69 -36.67 11.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.425 1.078 . . . . 0.0 109.387 -177.131 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 43.6 mttm -65.22 -53.55 42.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 109.256 179.466 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.46 -41.96 70.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.412 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.637 HG22 HD21 ' A' ' 94' ' ' LEU . 89.8 t -60.07 -70.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.373 0 O-C-N 124.422 1.076 . . . . 0.0 109.32 -179.525 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 64.3 mtp85 -47.11 -33.26 4.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.272 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.19 -35.06 60.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.523 1.139 . . . . 0.0 111.068 -177.704 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.86 -23.52 28.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.292 -176.699 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.409 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 73.1 p -119.89 -76.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.369 -177.856 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.409 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.6 22.3 4.06 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.436 1.085 . . . . 0.0 111.019 -178.144 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 80.1 mt -68.89 153.46 43.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.572 0.807 . . . . 0.0 109.288 -179.885 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 79' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.72 145.16 24.95 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.452 1.095 . . . . 0.0 110.941 179.21 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 80' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 79' ' ' GLY . 3.8 tp -40.28 -48.4 2.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.777 . . . . 0.0 109.268 179.884 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 19.1 tptp -59.73 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 0.0 109.375 -178.866 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.2 -47.88 3.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 -177.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.32 -47.07 87.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -177.553 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 6.2 tppt? -56.1 -55.16 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.435 1.084 . . . . 0.0 109.303 -179.384 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -55.31 -48.74 73.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -177.753 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.81 -59.47 3.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 -178.55 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.1 t -58.78 -39.65 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -176.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -70.85 -14.63 62.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 -177.136 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 63.9 m -107.11 20.86 18.41 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.507 1.129 . . . . 0.0 110.044 -178.19 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.527 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -58.04 152.19 41.23 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.546 1.154 . . . . 0.0 109.235 178.796 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.527 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.03 159.41 98.02 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 121.021 -2.491 . . . . 0.0 110.938 0.301 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -154.8 145.13 22.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -178.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.33 138.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 177.361 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.637 HD21 HG22 ' A' ' 72' ' ' VAL . 11.1 mp -110.07 -31.35 7.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.176 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.4 mtpt -146.79 148.48 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.834 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 43.5 mt-10 -122.8 128.66 50.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.088 . . . . 0.0 110.335 -179.673 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.34 77.39 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 110.984 179.164 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 17.9 m -119.26 164.51 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 109.348 179.046 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.65 141.96 46.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.45 1.094 . . . . 0.0 110.009 -178.888 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 16.2 tttp -54.1 -44.38 71.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.569 1.168 . . . . 0.0 109.313 -179.499 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -55.14 -39.81 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.307 -177.128 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 55.8 m-20 -72.92 -32.45 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 -177.901 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.7 -49.3 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.24 -28.04 64.94 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.477 1.111 . . . . 0.0 110.297 -178.17 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.98 -50.89 52.97 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 -179.22 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.659 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.5 tm? -67.28 -44.47 79.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 1.077 . . . . 0.0 109.276 -178.421 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 25.3 ttpp -55.64 -50.23 70.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.393 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 13.9 mmmt -53.44 -40.38 65.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.272 -178.187 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.91 92.01 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -176.289 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.72 -45.23 90.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.521 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.0 mt-10 -64.59 -39.04 93.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 110.267 -177.889 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 -56.49 -36.45 69.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 110.384 178.724 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.1 -29.15 34.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.093 . . . . 0.0 109.331 -178.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.23 22.12 8.45 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.531 1.144 . . . . 0.0 110.982 179.433 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -90.77 167.08 12.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.786 . . . . 0.0 109.317 -179.463 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -107.08 122.35 46.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.221 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.454 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.12 161.25 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.38 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.454 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 7.5 tp10 -139.09 129.37 25.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 177.764 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 40.1 t -104.82 124.11 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 178.317 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 68.1 mttt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.965 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.4 m-85 -108.17 142.79 37.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.606 1.191 . . . . 0.0 111.061 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -111.34 134.79 52.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.362 1.039 . . . . 0.0 109.274 179.623 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.432 ' C ' HD12 ' A' ' 57' ' ' ILE . 48.7 t -109.67 114.21 46.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 0.0 109.368 -179.484 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.432 HD12 ' C ' ' A' ' 56' ' ' VAL . 1.7 mp -105.96 147.09 11.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.441 1.088 . . . . 0.0 109.238 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' LEU . . . . . 0.471 ' C ' HD13 ' A' ' 58' ' ' LEU . 3.4 tm? -102.49 115.08 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 177.248 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.7 mmmt -89.05 -61.65 1.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.304 -176.843 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.71 128.17 22.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -178.704 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.91 -25.91 68.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 179.017 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.81 -154.56 45.36 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.485 1.116 . . . . 0.0 110.867 -179.208 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.03 38.7 0.97 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 -178.092 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -154.53 55.65 0.69 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.903 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -26.45 67.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 -178.069 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -63.63 -62.84 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.33 -177.045 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.0 -44.07 70.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -177.886 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 48.6 t -56.18 -62.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.578 1.173 . . . . 0.0 109.294 -179.021 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 24.3 mt -48.73 -36.52 7.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.179 . . . . 0.0 109.231 -177.379 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 85.3 mttt -65.51 -52.62 51.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.276 -179.16 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.13 -44.11 78.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 -179.817 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.945 HG22 HD21 ' A' ' 94' ' ' LEU . 88.6 t -57.41 -71.39 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -48.98 -32.12 8.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -178.912 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.09 -31.62 63.96 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.49 1.119 . . . . 0.0 110.99 -177.141 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.19 -21.69 25.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.739 . . . . 0.0 109.344 -177.187 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 74.8 p -118.05 -74.56 0.6 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 0.0 110.327 -177.796 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.19 20.74 4.31 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.482 1.114 . . . . 0.0 111.038 -177.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 59.6 mt -70.02 154.03 42.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 0.72 . . . . 0.0 109.331 179.216 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.7 145.47 24.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.555 1.159 . . . . 0.0 110.982 179.361 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 6.6 tp -40.73 -48.94 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 0.785 . . . . 0.0 109.299 179.638 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -59.11 -65.36 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.167 . . . . 0.0 109.323 -179.615 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -40.58 -46.39 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 0.0 110.331 -177.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.94 -47.25 84.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -177.899 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 24.3 ttpt -56.82 -54.27 48.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.589 1.181 . . . . 0.0 109.336 -179.757 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -54.87 -48.7 72.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -178.093 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.9 tt -47.88 -59.3 3.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.542 1.151 . . . . 0.0 109.248 -179.755 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 46.9 t -58.63 -39.21 75.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -177.2 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 77.8 mt-10 -70.58 -15.37 62.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.268 -176.937 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 66.4 p -106.15 20.99 18.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 0.0 109.968 -178.457 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.8 151.5 4.26 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 0.0 109.234 178.847 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.97 159.56 97.83 Favored 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.008 -0.191 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.62 159.04 43.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -177.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.48 113.38 25.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 177.83 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.945 HD21 HG22 ' A' ' 72' ' ' VAL . 8.3 mt -82.25 -47.63 12.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 178.755 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.6 mtpt -144.8 150.38 37.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 59.9 mt-10 -133.24 124.63 27.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.399 1.062 . . . . 0.0 110.263 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 56.39 61.37 7.55 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 178.796 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 31.6 m -118.98 164.96 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 0.751 . . . . 0.0 109.259 179.044 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.6 p -59.76 142.6 52.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.0 -179.366 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -58.82 -41.91 87.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -178.766 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -58.99 -43.05 91.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -176.835 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -69.64 -40.13 76.72 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.579 1.175 . . . . 0.0 109.246 -178.16 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -60.66 -47.17 87.43 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 -178.694 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 -71.55 -30.89 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -176.13 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.61 -51.82 63.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.204 -176.901 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -68.2 -50.54 53.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.477 1.11 . . . . 0.0 109.378 -179.591 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 5.5 ttpt -46.58 -49.2 19.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 179.289 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 31.7 mttp -56.8 -40.8 76.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.589 1.18 . . . . 0.0 109.294 -176.912 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.64 -44.76 85.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.228 -177.553 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 8.4 mp -64.36 -40.13 95.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 1.181 . . . . 0.0 109.272 -178.525 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 44.1 mt-10 -65.68 -43.07 90.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 110.355 -179.876 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.7 mt-10 -56.0 -33.72 65.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 178.723 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.62 -21.89 37.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.541 1.151 . . . . 0.0 109.351 -178.07 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 96.91 57.83 1.07 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 178.577 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.53 150.02 51.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 109.296 177.859 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 42.0 tt0 -89.75 119.18 29.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.337 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 16.0 t -115.21 159.79 14.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -128.72 133.08 48.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.342 177.742 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.2 t -117.12 112.54 39.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 179.402 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.9 ptmm? . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.24 -0.281 . . . . 0.0 110.24 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.7 m-85 -144.6 138.79 27.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.971 -179.814 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -107.34 134.58 50.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.636 HG11 HD12 ' A' ' 106' ' ' LEU . 78.0 t -108.24 111.64 36.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.663 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 6.6 mt -107.28 148.06 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.341 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 58' ' ' LEU . . . . . 0.446 ' C ' HD13 ' A' ' 58' ' ' LEU . 3.3 tm? -104.34 113.29 26.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 177.201 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 6.9 mttp -87.85 -57.76 2.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.234 -175.728 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.38 126.51 21.2 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -177.531 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.16 -25.33 67.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 178.347 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.43 -156.71 48.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 -178.471 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.79 38.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 109.344 -178.46 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 64' ' ' ASN . . . . . 0.428 ' O ' HG23 ' A' ' 68' ' ' VAL . 10.3 t-20 -152.24 55.37 0.82 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.244 -179.829 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.8 ttmm -59.75 -29.62 68.29 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.23 -178.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.2 t -64.08 -60.42 2.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -177.284 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.85 -42.66 72.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -178.329 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.428 HG23 ' O ' ' A' ' 64' ' ' ASN . 54.2 t -57.42 -60.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -178.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 39.4 mt -49.51 -36.52 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 109.226 -177.077 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 92.7 mttt -65.51 -53.81 37.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.391 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.39 -42.55 70.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.693 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.489 HG22 HD21 ' A' ' 94' ' ' LEU . 64.8 t -59.06 -70.73 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.244 -178.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 5.2 ttp180 -47.58 -33.55 6.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -178.641 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.46 -34.17 60.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.495 1.122 . . . . 0.0 110.97 -177.58 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.33 -22.65 28.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.439 0.729 . . . . 0.0 109.257 -176.481 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.6 p -118.51 -76.25 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.336 -177.543 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.63 21.33 4.34 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.392 1.057 . . . . 0.0 111.005 -178.194 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 85.2 mt -69.78 154.59 41.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 0.767 . . . . 0.0 109.331 178.597 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.23 144.24 24.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.528 1.143 . . . . 0.0 110.995 178.649 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.3 tt -40.55 -48.17 2.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 0.748 . . . . 0.0 109.255 -179.429 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -59.84 -66.39 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.39 -179.099 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 64.9 mm-40 -41.25 -47.98 3.48 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.295 -177.471 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.42 -47.14 87.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -177.52 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 70.0 tttt -56.97 -54.3 48.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.285 -179.319 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -52.92 -44.28 66.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 109.354 -178.615 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.7 tt -53.92 -54.05 44.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -177.323 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.8 t -58.65 -42.39 84.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 -177.566 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -75.62 -7.22 53.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -176.768 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 62.2 m -107.73 17.12 22.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.076 -179.812 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.533 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -55.18 150.06 23.04 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.199 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.533 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.91 156.87 99.88 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.985 -2.506 . . . . 0.0 110.978 -0.507 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -148.51 138.39 22.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.302 -178.799 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.5 127.13 31.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 177.709 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.489 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -92.5 -40.19 10.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.44 1.088 . . . . 0.0 109.31 178.176 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.96 148.73 34.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.127 . . . . 0.0 109.347 -179.888 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 70.7 mt-10 -122.58 129.39 51.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.344 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.67 77.31 0.07 OUTLIER Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.514 1.134 . . . . 0.0 111.029 179.216 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 27.5 m -124.38 168.37 17.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.435 0.727 . . . . 0.0 109.338 178.585 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.1 p -58.91 140.83 54.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 83.4 tttt -55.41 -44.09 75.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.326 -179.785 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.25 -39.13 69.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -177.185 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 62.1 m-20 -73.71 -33.56 64.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.228 -178.52 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.93 -49.61 69.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -178.476 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -69.43 -32.11 70.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 110.277 -177.633 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.42 -49.14 74.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.554 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.672 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.4 tm? -67.94 -43.74 78.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.466 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 77.1 tttt -53.73 -51.59 62.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.361 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.442 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.36 -38.29 68.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 109.25 -177.166 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 109' ' ' ALA . . . . . 0.442 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -63.8 -44.79 92.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.254 -177.579 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.65 -43.81 95.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.392 -179.874 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 -62.54 -41.25 98.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -178.263 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -55.97 -36.26 67.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.343 178.352 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.0 -30.67 39.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.369 -179.185 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.46 21.46 8.77 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.307 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -92.55 155.93 17.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.319 -179.858 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -96.22 120.91 37.35 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.353 -179.89 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.461 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.81 161.61 9.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.393 1.058 . . . . 0.0 109.283 -179.065 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.461 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 30.4 tt0 -130.4 132.84 45.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.145 . . . . 0.0 110.315 178.699 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 95.5 t -109.97 122.89 65.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.351 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.1 mttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.255 -179.634 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 55.5 m-85 -107.16 145.31 32.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.707 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -110.01 130.81 55.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.496 HG21 ' HA ' ' A' ' 103' ' ' ALA . 78.2 t -106.16 112.16 38.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -178.851 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 10.3 mt -107.19 147.75 12.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.352 178.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 58' ' ' LEU . . . . . 0.431 ' HB2' HD11 ' A' ' 94' ' ' LEU . 16.3 tp -105.18 116.84 32.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.652 1.22 . . . . 0.0 109.263 177.381 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -88.26 -60.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.357 -176.603 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.04 126.05 24.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 109.238 -178.262 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.82 -26.01 66.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 178.344 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.27 -154.01 45.57 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.454 1.096 . . . . 0.0 111.033 -178.608 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.87 38.97 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 0.813 . . . . 0.0 109.313 -177.332 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 6.3 t-20 -153.77 54.96 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.37 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 65' ' ' LYS . . . . . 0.523 ' NZ ' ' OE2' ' A' ' 88' ' ' GLU . 10.3 ttpt -61.63 -25.77 67.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.156 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.4 t -65.69 -62.23 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 -178.308 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.73 -43.31 72.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.323 -178.161 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 44.8 t -56.36 -60.21 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 -178.927 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 45.4 mt -50.44 -35.75 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -177.199 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 23.0 mtpp -66.61 -53.2 36.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 109.353 -179.443 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.61 -43.56 72.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 -179.1 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 63.8 t -66.59 -38.0 80.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 0.0 109.328 -179.091 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -48.77 79.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 -178.657 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -66.34 -37.68 93.01 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.132 . . . . 0.0 111.077 179.636 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -65.46 -35.51 81.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -176.535 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.427 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.4 p -118.51 -77.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.422 -177.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.427 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.76 22.95 3.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.449 1.093 . . . . 0.0 110.979 -177.891 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 36.4 mt -69.71 154.71 41.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 0.778 . . . . 0.0 109.375 178.933 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.75 144.61 26.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 179.085 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.8 tt -41.1 -47.05 3.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 0.0 109.323 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.35 -66.6 0.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -178.889 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.6 -45.25 3.29 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -178.311 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.36 -46.75 85.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -177.785 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 77.7 tttt -55.72 -55.1 36.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.536 1.147 . . . . 0.0 109.268 -179.574 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 14.6 m-20 -56.67 -48.11 78.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 -177.882 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.96 -59.43 3.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.3 t -58.95 -39.14 77.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 -176.766 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 88' ' ' GLU . . . . . 0.523 ' OE2' ' NZ ' ' A' ' 65' ' ' LYS . 12.4 mm-40 -70.5 -15.76 62.83 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.439 1.087 . . . . 0.0 110.28 -176.337 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 50.5 m -105.03 20.29 19.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.397 1.06 . . . . 0.0 110.001 -178.16 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.541 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -48.69 151.15 2.18 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.293 178.36 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.541 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.94 99.3 Favored 'Cis proline' 0 C--N 1.359 1.102 0 C-N-CA 121.046 -2.481 . . . . 0.0 110.993 -0.447 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.16 156.52 48.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.375 -177.802 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.39 115.14 27.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 177.066 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.431 HD11 ' HB2' ' A' ' 58' ' ' LEU . 31.2 mt -81.92 -48.34 11.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.331 -179.631 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 16.0 mtmt -144.45 152.28 40.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.516 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -133.52 125.26 28.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.273 -178.341 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.43 57.6 18.23 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.466 1.104 . . . . 0.0 110.916 178.156 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -115.26 161.84 13.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.464 0.744 . . . . 0.0 109.345 178.677 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 85.9 p -57.15 142.99 40.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.042 179.671 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.0 tmtt? -56.78 -44.01 81.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.572 1.17 . . . . 0.0 109.391 -178.915 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -55.96 -38.66 70.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -177.241 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -71.95 -41.99 67.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.293 -178.347 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 103' ' ' ALA . . . . . 0.496 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -58.75 -46.55 87.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.535 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 7.8 tm-20 -68.87 -39.8 79.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.285 -177.228 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -55.19 -49.45 71.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -176.263 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 16.4 tp -69.94 -38.23 76.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.357 -177.562 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 44.3 tttt -54.85 -50.99 67.27 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 179.882 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 108' ' ' LYS . . . . . 0.49 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.33 -40.69 71.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.121 . . . . 0.0 109.401 -178.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 109' ' ' ALA . . . . . 0.49 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.52 -40.02 94.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -178.488 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.46 -44.79 95.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 179.485 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 78.6 mt-10 -69.26 -34.24 74.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 110.289 -176.434 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.9 mm-40 -58.08 -39.29 78.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 110.344 178.224 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.07 -30.48 31.29 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.426 1.079 . . . . 0.0 109.242 -178.563 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.31 59.99 0.71 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.527 1.142 . . . . 0.0 110.982 179.583 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.38 159.1 37.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 0.744 . . . . 0.0 109.341 -179.591 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.0 tt0 -98.19 121.3 39.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.558 1.161 . . . . 0.0 110.227 -179.623 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 4.1 t -109.1 165.67 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -177.363 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.9 tt0 -136.87 131.89 33.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 176.926 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 61.3 t -108.8 120.63 60.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 178.364 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.1 ttpm? . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 -179.799 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 69.8 mt-10 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 90.8 m-85 -115.82 147.97 40.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.945 179.187 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -107.58 143.28 36.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.354 179.89 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.808 HG11 HD12 ' A' ' 106' ' ' LEU . 58.6 t -112.89 112.19 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.425 1.078 . . . . 0.0 109.289 -179.767 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 4.1 mt -108.74 148.15 12.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.37 179.628 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 58' ' ' LEU . . . . . 0.453 ' HB2' HD11 ' A' ' 94' ' ' LEU . 4.9 tp -107.04 117.2 33.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 177.481 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -98.59 -47.8 5.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -175.641 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.575 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -134.09 129.24 35.7 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.54 1.15 . . . . 0.0 109.359 -178.707 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -74.43 -30.66 62.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.304 179.248 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.46 -165.75 48.66 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.463 1.102 . . . . 0.0 111.038 -178.506 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.96 37.27 0.84 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 0.809 . . . . 0.0 109.332 -177.382 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -153.78 55.71 0.73 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.486 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 3.6 ttpp -64.61 -30.68 71.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 60.9 t -56.04 -51.16 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.319 -178.512 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -67.8 -35.69 79.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -176.71 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 41.7 t -58.91 -60.97 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.216 -179.595 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 31.9 mt -49.29 -36.57 9.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -178.194 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -65.03 -52.83 53.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.03 -41.4 71.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.533 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 80.1 t -61.26 -68.79 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.397 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -48.04 -33.53 8.15 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.418 1.074 . . . . 0.0 110.291 -178.927 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.33 -31.11 63.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 -176.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.96 -22.75 24.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.326 -177.011 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.3 p -120.73 -74.76 0.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 110.451 -177.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.1 22.01 4.33 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -177.806 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.56 153.87 42.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 0.799 . . . . 0.0 109.257 179.171 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.24 144.01 25.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.395 1.059 . . . . 0.0 110.973 179.37 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.56 -47.68 2.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 0.0 109.295 -179.879 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -59.5 -66.13 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.497 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -40.63 -47.83 2.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -178.173 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.74 -47.04 87.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 -177.79 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -56.39 -55.27 35.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 -179.593 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.74 -47.38 77.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -177.832 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.2 tt -49.07 -59.54 3.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 -179.464 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.8 t -58.49 -39.38 74.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.372 -177.047 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -71.64 -15.28 62.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.255 -176.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 75.5 m -104.56 20.3 18.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 0.0 110.095 -178.015 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.543 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.07 150.88 3.84 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.061 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.543 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 157.95 99.31 Favored 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 120.982 -2.507 . . . . 0.0 111.036 -0.283 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.71 159.02 43.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.101 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.76 115.39 27.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 178.701 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.453 HD11 ' HB2' ' A' ' 58' ' ' LEU . 77.5 mt -84.65 -44.54 13.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.25 178.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.1 mmmm -137.46 154.53 49.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 -178.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.9 mt-10 -132.14 124.05 28.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 110.25 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.1 70.79 0.52 Allowed Glycine 0 CA--C 1.532 1.125 0 O-C-N 124.559 1.162 . . . . 0.0 110.911 179.119 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 13.8 m -118.01 162.1 16.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.533 0.784 . . . . 0.0 109.287 178.448 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.4 p -58.07 143.09 44.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.426 1.079 . . . . 0.0 110.014 179.772 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.92 -47.86 52.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.408 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -54.91 -41.81 71.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.33 -175.869 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -69.3 -34.46 74.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.095 . . . . 0.0 109.316 -177.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.59 -48.64 71.63 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 109.337 -179.646 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.48 -27.99 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.272 -177.182 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -68.75 -51.37 42.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.808 HD12 HG11 ' A' ' 56' ' ' VAL . 2.7 tm? -64.75 -45.24 87.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.222 -179.015 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 21.1 ttpp -54.62 -48.26 72.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.756 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 47.3 mttt -54.35 -41.75 69.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -178.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -61.52 -44.87 96.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.267 -178.29 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -60.84 -43.54 98.16 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.411 1.069 . . . . 0.0 109.362 179.774 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -67.45 -36.86 82.02 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.393 1.058 . . . . 0.0 110.299 -177.041 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -57.03 -37.75 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.255 179.36 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.06 -30.82 31.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 0.0 109.304 -179.446 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.55 59.99 0.74 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.556 1.16 . . . . 0.0 110.953 179.753 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.02 166.65 17.98 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 0.745 . . . . 0.0 109.397 -179.169 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 116' ' ' GLU . . . . . 0.575 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 26.0 tt0 -103.97 120.38 40.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.449 1.093 . . . . 0.0 110.335 -179.345 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.425 HG12 ' N ' ' A' ' 118' ' ' GLU . 18.9 t -108.26 164.78 5.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 0.0 109.271 -177.643 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.425 ' N ' HG12 ' A' ' 117' ' ' VAL . 4.5 tt0 -134.32 130.72 37.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 176.235 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 92.0 t -106.95 122.74 61.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 179.208 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.9 mttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.066 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.319 -0.252 . . . . 0.0 110.319 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.4 m-85 -107.16 155.61 19.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 111.034 -178.704 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -108.85 135.09 50.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.568 1.168 . . . . 0.0 109.322 178.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.498 HG11 HD12 ' A' ' 106' ' ' LEU . 88.3 t -106.8 109.61 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -178.859 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.5 mp -109.29 147.72 13.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.297 178.597 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 10.8 tp -105.97 119.12 38.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 177.319 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.1 mtmt -92.25 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.335 -177.134 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.36 129.78 31.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.581 1.175 . . . . 0.0 109.263 -178.296 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.3 -25.47 66.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 178.442 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.21 -159.13 42.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 0.0 111.055 -179.003 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.62 34.71 0.82 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 0.774 . . . . 0.0 109.311 -176.534 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -154.21 59.97 0.71 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.56 1.163 . . . . 0.0 109.38 -179.466 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.8 ttpt -63.08 -32.19 73.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.355 -176.818 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 49.1 t -64.95 -46.31 92.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.362 -176.615 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.36 -30.99 72.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 109.182 -178.652 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.6 ' O ' HG23 ' A' ' 72' ' ' VAL . 43.0 t -80.0 -34.78 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -176.599 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 18.3 mt -63.88 -46.62 93.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.408 0 O-C-N 124.402 1.063 . . . . 0.0 109.348 -176.667 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -66.05 -50.17 65.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.365 -179.551 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -41.09 69.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.135 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.6 HG23 ' O ' ' A' ' 68' ' ' VAL . 18.5 t -60.74 -70.8 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 ttp180 -46.2 -34.45 4.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.269 -178.827 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -74.69 -33.77 55.0 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.46 1.1 . . . . 0.0 110.996 -177.486 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.52 -25.12 45.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -177.6 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.9 p -112.68 -75.8 0.6 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.447 1.092 . . . . 0.0 110.457 -177.386 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.81 12.92 4.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.473 1.108 . . . . 0.0 110.903 -178.685 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.3 mt -70.18 154.91 41.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 0.767 . . . . 0.0 109.29 178.431 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 79' ' ' GLY . . . . . 0.418 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -52.59 141.14 28.13 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.476 1.11 . . . . 0.0 110.944 179.728 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 80' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.1 tp -39.02 -46.44 1.36 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.53 0.782 . . . . 0.0 109.354 -179.582 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 10.7 tptm -59.4 -68.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 109.238 -179.464 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -39.99 -47.89 2.31 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.483 1.115 . . . . 0.0 110.269 -178.58 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 83' ' ' ALA . . . . . 0.411 ' O ' HG23 ' A' ' 87' ' ' VAL . . . -60.23 -47.81 84.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 -177.106 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttt -57.06 -54.57 45.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 -179.555 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -52.11 -45.51 64.91 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -178.747 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 8.8 tt -53.36 -54.9 29.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.292 -178.54 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 87' ' ' VAL . . . . . 0.411 HG23 ' O ' ' A' ' 83' ' ' ALA . 58.7 t -58.23 -42.18 82.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 0.0 109.269 -178.452 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -75.12 -8.18 55.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.334 -176.542 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 68.4 m -106.61 19.97 19.7 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.411 1.069 . . . . 0.0 110.001 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.555 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.27 147.95 73.94 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 179.598 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.555 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.98 156.55 99.91 Favored 'Cis proline' 0 C--N 1.359 1.131 0 C-N-CA 121.069 -2.471 . . . . 0.0 110.978 0.417 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -152.4 141.95 21.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 -178.938 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -72.56 130.4 40.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.412 1.07 . . . . 0.0 109.294 177.833 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.0 mt -95.37 -41.39 9.03 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 178.457 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.3 mmmt -140.34 154.32 46.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 0.0 109.263 -179.851 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.4 mt-10 -127.77 125.46 39.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.057 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.79 78.87 0.05 OUTLIER Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.604 1.19 . . . . 0.0 111.007 179.436 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.6 m -125.32 169.12 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 0.794 . . . . 0.0 109.325 178.637 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.8 p -59.96 139.6 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.26 -44.64 61.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.428 1.08 . . . . 0.0 109.264 -179.58 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.71 -42.52 71.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.319 -176.742 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 78.7 m-20 -66.28 -37.8 86.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.547 1.155 . . . . 0.0 109.276 -178.785 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -62.19 -48.19 81.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.233 179.254 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 49.5 tt0 -67.78 -26.59 66.17 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.571 1.169 . . . . 0.0 110.268 -177.941 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -70.88 -51.47 26.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.158 . . . . 0.0 109.322 -179.659 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.606 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.8 tm? -65.15 -46.45 80.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 -178.545 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 29.7 tttm -54.47 -50.36 67.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 0.0 109.357 -178.763 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 29.3 mtpt -51.94 -40.97 61.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.251 -178.618 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.72 -40.08 88.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.254 -177.042 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.25 -47.3 80.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.668 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.1 mt-10 -67.12 -36.67 82.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.171 . . . . 0.0 110.278 -176.416 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -57.91 -38.06 75.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.173 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.16 -32.16 30.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 0.0 109.319 -178.787 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.63 60.0 0.67 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 -179.722 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.02 164.85 22.34 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.533 0.784 . . . . 0.0 109.371 -178.21 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -102.79 122.56 44.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 110.285 -179.168 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.447 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.6 t -112.61 165.26 7.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 -177.796 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' HG12 ' A' ' 117' ' ' VAL . 12.7 tt0 -134.5 130.81 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.271 177.076 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 59.2 t -112.91 122.22 66.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.565 1.166 . . . . 0.0 109.206 179.409 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 33.8 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.351 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 41.7 mt-10 . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.1 m-85 -115.4 152.51 32.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.593 1.183 . . . . 0.0 110.958 -179.902 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -105.96 139.43 40.51 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.617 1.198 . . . . 0.0 109.269 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 99.3 t -107.07 108.94 26.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 179.14 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.66 146.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 178.932 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 58.4 tp -107.66 118.28 36.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 109.35 178.491 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.0 mtpm? -95.52 -54.56 3.34 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -177.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.65 123.77 17.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.185 -178.351 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.26 -26.42 67.34 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 177.692 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.94 -162.8 48.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.541 1.151 . . . . 0.0 111.009 -178.958 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.92 38.29 0.92 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 0.738 . . . . 0.0 109.213 -177.434 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -154.14 56.8 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.34 -179.863 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -25.8 68.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 -178.089 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 81.9 t -59.91 -65.59 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 -177.099 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.16 -40.5 70.71 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -177.265 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.1 t -56.28 -64.13 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.293 -178.591 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 22.2 mt -47.16 -36.36 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -176.936 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.1 mtmt -65.33 -53.5 42.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.35 -43.64 71.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.448 HG22 ' CD2' ' A' ' 94' ' ' LEU . 85.9 t -58.75 -72.25 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.588 1.18 . . . . 0.0 109.347 -178.862 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 70.8 ttt180 -48.17 -33.12 7.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 110.311 -178.892 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.79 -34.03 62.77 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.491 1.119 . . . . 0.0 110.955 -177.734 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.78 -22.0 29.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.768 . . . . 0.0 109.3 -176.864 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.41 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 78.1 p -118.51 -75.79 0.58 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.56 1.163 . . . . 0.0 110.455 -178.154 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.41 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.34 21.36 4.07 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.465 1.103 . . . . 0.0 110.941 -178.925 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 18.1 mt -70.08 153.89 42.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 0.745 . . . . 0.0 109.251 178.555 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 79' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.57 144.55 25.54 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.562 1.164 . . . . 0.0 111.005 179.164 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 80' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 79' ' ' GLY . 2.7 tt -40.08 -48.5 2.48 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.47 0.747 . . . . 0.0 109.397 179.882 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 48.6 tttp -59.45 -65.94 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.04 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -41.01 -47.93 3.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.596 1.185 . . . . 0.0 110.23 -177.843 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.48 -47.34 86.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -177.57 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -56.17 -53.94 51.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.465 1.103 . . . . 0.0 109.245 -179.26 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 25.6 m-20 -54.55 -47.05 73.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -177.948 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -48.94 -59.95 3.17 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.407 1.067 . . . . 0.0 109.293 -179.498 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 89.9 t -58.91 -39.25 77.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.231 -176.93 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 29.5 mm-40 -72.36 -14.8 61.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -176.392 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 33.7 m -103.96 20.53 18.02 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -178.031 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.524 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.83 149.4 89.81 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.204 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.524 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.99 154.58 99.77 Favored 'Cis proline' 0 C--N 1.359 1.12 0 C-N-CA 121.003 -2.499 . . . . 0.0 110.968 -1.096 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.13 148.74 20.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.58 1.175 . . . . 0.0 109.228 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -77.29 138.9 39.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.318 176.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.448 ' CD2' HG22 ' A' ' 72' ' ' VAL . 8.4 mp -110.05 -32.57 6.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 -179.133 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -145.77 148.81 33.36 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.387 1.054 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -127.51 127.36 43.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 110.319 -179.242 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 49.86 68.58 1.34 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.482 1.114 . . . . 0.0 111.003 178.111 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.0 m -113.95 161.36 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 0.723 . . . . 0.0 109.351 177.88 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 80.7 p -57.31 139.99 51.33 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 0.0 110.007 -179.065 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -55.71 -45.48 77.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.925 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.25 -39.75 70.12 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.623 1.202 . . . . 0.0 109.319 -176.643 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -73.14 -33.69 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.313 -177.333 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.07 -50.45 64.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.395 -179.024 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -71.04 -29.44 65.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -176.156 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.45 -51.43 60.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.883 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 13.1 tp -69.79 -38.51 76.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.867 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 107' ' ' LYS . . . . . 0.56 ' HA ' HD12 ' A' ' 110' ' ' LEU . 52.9 tttm -56.38 -50.27 72.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.605 1.19 . . . . 0.0 109.33 -179.393 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.05 -42.54 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 -178.747 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.46 -40.4 89.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 -179.219 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 110' ' ' LEU . . . . . 1.113 HD13 HG21 ' A' ' 117' ' ' VAL . 7.5 mt -63.61 -40.83 97.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.608 1.193 . . . . 0.0 109.221 -178.584 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -69.43 -39.24 77.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.115 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -55.22 -34.86 64.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.251 178.861 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.94 -38.06 28.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 -178.634 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 110.73 57.28 0.49 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.561 1.163 . . . . 0.0 110.978 178.947 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.76 157.95 40.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 0.772 . . . . 0.0 109.257 179.177 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -103.43 118.93 37.87 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.609 1.193 . . . . 0.0 110.264 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 1.113 HG21 HD13 ' A' ' 110' ' ' LEU . 53.4 t -121.18 140.19 46.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -178.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -105.19 133.29 50.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 1.179 . . . . 0.0 110.289 179.841 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 84.7 t -105.89 126.87 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.82 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 8.8 ttpt . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 179.925 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.21 -0.293 . . . . 0.0 110.21 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 92.7 m-85 -114.26 145.51 41.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.434 1.083 . . . . 0.0 111.011 178.712 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -107.75 138.44 43.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.841 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' VAL . . . . . 0.747 HG11 HD12 ' A' ' 106' ' ' LEU . 45.7 t -110.3 111.63 37.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.418 1.074 . . . . 0.0 109.322 -179.315 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.3 mp -107.41 145.74 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.438 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 34.0 tp -102.64 114.17 28.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 176.202 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 13.6 mmmt -91.57 -56.34 3.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.211 -176.381 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.16 126.26 24.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -178.277 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.02 -27.78 68.37 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 178.49 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.85 -162.68 47.04 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.979 -179.374 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.26 37.68 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.416 0.715 . . . . 0.0 109.313 -177.785 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -154.18 58.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.749 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 ttpt -65.2 -31.92 73.34 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.581 1.176 . . . . 0.0 109.232 -178.077 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 44.7 t -56.83 -53.3 44.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 109.379 -177.306 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.85 -36.93 84.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 39.4 t -58.28 -61.44 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.337 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 64.7 mt -47.71 -36.99 5.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -65.19 -52.2 56.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.836 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.39 -44.52 76.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.365 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 59.7 t -59.27 -74.41 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.257 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 31.3 ptt85 -49.28 -31.11 8.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.386 -178.162 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.73 -32.91 63.68 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.496 1.122 . . . . 0.0 111.004 -177.625 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.29 -21.01 27.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 0.0 109.255 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.8 p -116.97 -74.46 0.6 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 0.0 110.391 -177.873 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.57 21.51 3.61 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.0 110.968 -178.22 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 17.5 mt -70.65 155.01 41.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.487 0.757 . . . . 0.0 109.256 178.523 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.39 146.51 25.03 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.475 1.11 . . . . 0.0 110.986 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.7 tt -41.35 -49.04 3.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.561 0.801 . . . . 0.0 109.391 179.028 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 42.0 tttm -59.03 -63.9 1.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.266 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -40.55 -47.09 2.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -178.808 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.66 -46.55 89.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -177.706 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 ttpt -55.74 -55.47 31.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 22.2 m-20 -55.7 -47.41 76.85 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -178.458 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 86' ' ' LEU . . . . . 0.521 HD13 ' C ' ' A' ' 86' ' ' LEU . 3.3 tm? -47.65 -60.76 2.32 Favored 'General case' 0 C--N 1.322 -0.594 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.362 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.7 t -58.81 -39.52 77.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.28 -176.401 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 20.6 mm-40 -69.77 -16.96 63.39 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.594 1.184 . . . . 0.0 110.264 -176.439 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 56.4 m -100.3 24.93 8.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.036 -177.364 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.536 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.99 145.2 85.2 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 178.662 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.536 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 157.18 99.77 Favored 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.975 -0.055 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -142.2 161.77 37.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.36 -177.594 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -95.14 116.96 29.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 178.184 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 41.7 mt -83.11 -45.62 13.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.329 177.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 13.7 mtpt -144.96 149.51 35.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 -179.4 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.1 mt-10 -123.15 129.7 51.78 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.209 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 39.92 77.5 0.07 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.414 1.071 . . . . 0.0 111.062 179.621 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.6 m -122.89 166.73 17.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 178.918 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -59.16 141.2 54.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 110.023 -179.646 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.8 tmtm? -51.34 -46.25 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 -179.574 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -55.48 -42.18 74.03 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.535 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -69.57 -36.08 75.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 -177.757 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.17 -49.96 72.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.635 1.209 . . . . 0.0 109.376 -179.218 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -68.33 -25.89 65.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.447 1.092 . . . . 0.0 110.244 -177.582 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.37 -51.08 40.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.424 1.078 . . . . 0.0 109.242 -179.389 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.747 HD12 HG11 ' A' ' 56' ' ' VAL . 2.9 tm? -64.84 -46.45 81.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.337 -179.037 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 54.8 tttp -54.69 -50.01 69.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 -178.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -53.07 -40.34 63.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -178.481 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.27 -42.75 92.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.222 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.26 -44.5 96.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.577 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -66.89 -38.55 86.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 110.322 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -56.77 -38.82 73.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.03 -32.03 30.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.348 -178.424 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.22 58.79 0.65 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.465 1.103 . . . . 0.0 111.04 179.784 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.06 161.42 29.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 13.4 tp10 -98.3 119.17 36.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 110.327 -179.27 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.45 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -111.72 161.08 10.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 -179.521 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 1.1 tm-20 -134.91 132.82 38.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.249 178.113 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 45.9 t -109.15 123.39 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 -178.599 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.587 1.179 . . . . 0.0 109.348 179.334 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 54.8 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.31 -0.256 . . . . 0.0 110.31 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -101.8 143.47 31.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 111.025 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 -110.41 122.28 47.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 109.363 -179.883 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 82.9 t -99.46 110.45 26.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.73 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 21.5 mt -106.56 147.92 11.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.354 179.716 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 9.0 tp -106.0 117.54 34.28 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.312 178.101 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 15.3 mmtt -88.75 -61.64 1.66 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 -177.024 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.93 128.12 22.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.32 -177.167 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.24 -25.47 67.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.253 178.289 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.75 -156.04 45.63 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.002 -177.96 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 37.76 0.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 0.786 . . . . 0.0 109.312 -178.123 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 64' ' ' ASN . . . . . 0.514 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.3 t-20 -151.83 56.52 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.409 1.068 . . . . 0.0 109.266 179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -61.85 -29.79 70.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 94.4 t -62.84 -63.86 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -176.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.18 -41.71 68.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 -178.145 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.514 HG23 ' O ' ' A' ' 64' ' ' ASN . 48.8 t -55.95 -62.48 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -179.524 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 21.9 mt -48.3 -36.3 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.215 -177.036 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 57.4 mttm -65.64 -53.47 41.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.736 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.86 -44.81 74.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.574 1.171 . . . . 0.0 109.307 -179.781 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.522 HG22 HD21 ' A' ' 94' ' ' LEU . 77.0 t -57.1 -72.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 39.3 ttt-85 -47.27 -32.68 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -178.452 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.97 -34.29 62.06 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.088 . . . . 0.0 110.996 -177.65 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.8 -21.63 28.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.582 0.813 . . . . 0.0 109.31 -176.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.2 p -115.83 -75.26 0.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.428 -177.648 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 119.02 19.89 4.23 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.554 1.158 . . . . 0.0 111.015 -178.92 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 50.6 mt -70.18 153.8 42.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.622 0.837 . . . . 0.0 109.27 177.93 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.37 145.49 27.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 178.547 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.21 -49.31 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 0.813 . . . . 0.0 109.343 179.389 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 8.2 tttm -59.35 -64.69 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.083 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -41.08 -48.02 3.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.253 -178.04 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.34 -46.37 90.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.574 1.172 . . . . 0.0 109.337 -177.738 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -56.6 -54.54 44.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.246 -179.241 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -54.85 -48.01 73.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -178.134 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.55 -58.5 4.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -179.512 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.3 t -58.86 -39.47 77.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 -176.672 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.38 -16.25 62.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.326 -175.402 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 6.4 p -105.25 22.28 15.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.011 -178.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.538 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -54.56 149.28 21.86 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 178.254 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.538 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.05 99.86 Favored 'Cis proline' 0 C--N 1.359 1.099 0 C-N-CA 121.04 -2.483 . . . . 0.0 111.012 0.045 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -147.48 137.18 22.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.771 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.16 127.05 31.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 177.565 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.522 HD21 HG22 ' A' ' 72' ' ' VAL . 7.9 mt -85.85 -50.83 6.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.251 179.603 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.2 mtmt -143.77 155.17 44.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.351 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 50.3 mt-10 -134.58 126.22 28.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 -177.904 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.51 52.96 31.14 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.406 1.066 . . . . 0.0 110.997 178.143 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.9 m -110.0 159.65 9.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.311 179.155 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -60.44 143.74 52.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 1.087 . . . . 0.0 110.063 -179.785 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.11 -42.4 90.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.317 -178.705 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 95.0 m-20 -57.13 -40.38 77.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.219 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.36 -32.65 60.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 -178.642 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.2 -49.27 74.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.168 . . . . 0.0 109.343 -178.688 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -69.95 -36.08 75.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.27 -177.157 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -61.88 -48.67 79.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 109.245 -178.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 106' ' ' LEU . . . . . 0.506 HD13 HD13 ' A' ' 110' ' ' LEU . 1.4 tm? -66.46 -58.34 5.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 109.309 -179.048 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 68.2 tttt -43.64 -48.06 7.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.424 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 11.3 mmmt -56.14 -41.35 75.24 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -64.17 -45.64 87.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 -176.913 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 110' ' ' LEU . . . . . 0.506 HD13 HD13 ' A' ' 106' ' ' LEU . 7.7 mp -64.4 -39.56 94.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 39.1 mt-10 -62.28 -46.5 88.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -55.46 -33.27 63.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.237 179.096 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.99 -22.25 39.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 109.263 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 95.29 57.67 1.19 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.504 1.128 . . . . 0.0 110.981 178.574 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.39 148.24 51.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 0.76 . . . . 0.0 109.334 178.503 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 -87.32 120.09 28.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.288 -179.292 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.423 HG12 ' N ' ' A' ' 118' ' ' GLU . 98.6 t -114.39 160.84 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.333 -179.085 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 118' ' ' GLU . . . . . 0.423 ' N ' HG12 ' A' ' 117' ' ' VAL . 32.4 tt0 -133.97 133.1 40.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 178.454 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 81.4 t -112.34 118.54 58.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.335 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 15.7 tttt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.292 -178.685 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 58.5 mt-10 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.265 -0.272 . . . . 0.0 110.265 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 67.8 m-85 -112.68 151.33 30.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.098 179.424 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -108.17 139.67 42.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.277 179.345 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 79.0 t -108.63 110.73 33.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.706 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.411 ' O ' HG13 ' A' ' 117' ' ' VAL . 11.9 mt -108.64 147.82 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.23 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 45.6 tp -106.57 118.11 35.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.437 1.086 . . . . 0.0 109.358 178.052 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -93.8 -59.27 2.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 -177.662 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.89 125.89 22.76 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.458 1.099 . . . . 0.0 109.259 -178.274 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.37 -26.1 67.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 1.092 . . . . 0.0 109.277 178.132 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 77.07 -156.32 45.42 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.493 1.121 . . . . 0.0 110.939 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.17 38.45 1.0 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 0.779 . . . . 0.0 109.317 -177.042 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.6 t-20 -153.91 55.96 0.72 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -62.87 -26.71 68.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.08 . . . . 0.0 109.331 -179.241 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -65.57 -55.75 18.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 109.199 -177.074 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -61.97 -42.6 99.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -178.163 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 21.1 t -57.68 -58.96 4.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -178.403 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 41.0 mt -49.91 -35.87 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -176.709 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 89.4 mttt -66.78 -51.91 50.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.849 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.37 -41.55 69.31 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.575 HG22 HD21 ' A' ' 94' ' ' LEU . 86.0 t -64.23 -47.27 90.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.08 . . . . 0.0 109.396 -178.632 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -38.25 85.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.43 -31.45 63.29 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.27 -30.06 48.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 0.761 . . . . 0.0 109.274 -176.326 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.428 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 58.1 p -119.17 -75.49 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.334 -179.173 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.428 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 116.24 21.69 4.75 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.442 1.089 . . . . 0.0 110.988 -178.123 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.08 155.3 40.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.594 0.82 . . . . 0.0 109.363 179.262 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 79' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.14 144.22 24.4 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.582 1.177 . . . . 0.0 111.017 179.55 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 80' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.9 tt -40.16 -47.33 2.37 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 109.308 -179.567 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 14.9 tptt -59.5 -67.49 0.37 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 -179.215 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -40.34 -48.39 2.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -178.576 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.14 -47.27 86.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.413 1.071 . . . . 0.0 109.323 -177.694 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 tptm -55.36 -54.08 48.13 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.587 1.179 . . . . 0.0 109.297 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.98 -47.7 71.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.583 1.177 . . . . 0.0 109.29 -178.829 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.32 -60.6 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.596 1.185 . . . . 0.0 109.31 -179.346 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 85.0 t -59.25 -39.75 79.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.283 -176.778 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 23.7 mm-40 -70.6 -14.88 62.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.604 1.19 . . . . 0.0 110.28 -176.255 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 59.5 p -105.22 22.17 15.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 110.052 -177.868 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.529 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -63.52 150.38 90.21 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.529 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.93 156.75 99.89 Favored 'Cis proline' 0 C--N 1.36 1.176 0 C-N-CA 121.005 -2.498 . . . . 0.0 111.045 -0.929 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.51 150.14 21.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -78.5 140.04 38.61 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.238 177.721 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.575 HD21 HG22 ' A' ' 72' ' ' VAL . 8.0 mp -107.94 -36.46 6.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.082 . . . . 0.0 109.392 179.545 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.9 mtmt -145.66 148.91 33.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.467 1.104 . . . . 0.0 109.366 179.379 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.1 mt-10 -126.15 127.64 46.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.338 -178.818 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 52.03 66.33 2.67 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 177.904 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -112.98 160.9 12.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 0.773 . . . . 0.0 109.289 178.29 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 94.2 p -57.58 140.59 50.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 110.072 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 14.7 tmtt? -54.83 -45.56 74.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.278 -178.543 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -55.3 -40.62 71.3 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.446 1.091 . . . . 0.0 109.241 -176.414 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 59.9 m-20 -72.19 -34.64 68.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.245 -177.189 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.01 -50.07 65.54 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -71.27 -28.99 64.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.426 1.079 . . . . 0.0 110.289 -175.691 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -64.8 -52.12 58.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.393 1.058 . . . . 0.0 109.256 -176.905 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.0 tp -69.64 -38.62 77.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -178.549 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 107' ' ' LYS . . . . . 0.524 ' HA ' HD12 ' A' ' 110' ' ' LEU . 35.3 tttp -56.01 -49.91 72.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -179.689 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.9 mttm -54.21 -43.68 71.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 -179.225 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.29 -40.41 90.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.148 . . . . 0.0 109.37 -179.035 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 110' ' ' LEU . . . . . 0.923 HD13 HG21 ' A' ' 117' ' ' VAL . 7.6 mt -64.05 -42.18 97.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.442 1.089 . . . . 0.0 109.231 -177.825 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -68.63 -39.33 80.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 0.0 110.299 -179.02 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -55.81 -35.16 66.04 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.461 1.101 . . . . 0.0 110.304 178.352 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.73 -33.45 35.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.3 58.41 0.66 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.04 178.615 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.95 154.47 47.32 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.582 0.813 . . . . 0.0 109.396 178.631 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -98.85 119.61 37.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 110.291 -179.869 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.923 HG21 HD13 ' A' ' 110' ' ' LEU . 69.2 t -121.21 142.62 36.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.205 -178.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -107.98 132.96 52.97 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.555 1.16 . . . . 0.0 110.253 179.737 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 93.8 t -107.53 124.86 63.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.054 . . . . 0.0 109.312 179.303 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.7 tptt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.386 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 23.6 mt-10 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 58.9 m-85 -108.0 147.05 31.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 -179.853 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -108.3 129.68 55.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.782 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 77.1 t -104.54 110.31 30.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 -179.587 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ILE . . . . . 0.508 ' O ' HG13 ' A' ' 117' ' ' VAL . 3.0 mp -109.31 148.57 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 109.38 179.784 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 28.3 tp -106.91 120.91 43.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 178.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.7 mttm -103.51 -46.46 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.331 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 60' ' ' ALA . . . . . 0.556 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -133.51 136.1 44.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -84.11 -31.5 25.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.213 178.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.86 -168.45 51.06 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.031 -179.111 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -87.98 38.22 0.84 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.594 0.82 . . . . 0.0 109.248 -177.145 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 64' ' ' ASN . . . . . 0.473 ' O ' HG23 ' A' ' 68' ' ' VAL . 19.1 t-20 -152.7 56.97 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.227 -179.554 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -63.0 -26.1 68.7 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.295 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.78 -51.07 76.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -178.853 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.34 -41.08 94.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 -178.757 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.473 HG23 ' O ' ' A' ' 64' ' ' ASN . 78.5 t -56.58 -60.4 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -178.843 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.7 mt -48.53 -37.12 7.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.357 -177.29 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 27.5 mtmt -66.14 -53.32 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 -179.245 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.74 -45.18 74.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.233 -178.852 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 52.6 t -60.02 -70.51 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.333 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 46.8 ttt-85 -47.09 -32.49 4.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -178.617 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.15 -34.52 64.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 111.023 -177.433 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.22 -21.3 27.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 0.759 . . . . 0.0 109.326 -177.312 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.423 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 70.5 p -116.37 -76.04 0.58 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.365 -177.808 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.423 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.75 22.03 4.09 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.409 1.068 . . . . 0.0 111.038 -178.781 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 16.1 mt -69.02 154.64 41.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 178.889 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.92 150.79 13.37 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 178.88 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 8.9 tp -44.84 -50.49 10.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 0.776 . . . . 0.0 109.321 -179.499 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -59.8 -63.03 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.14 . . . . 0.0 109.233 -179.353 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 58.1 mm-40 -42.2 -44.67 3.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 110.272 -178.372 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.62 -46.24 86.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.355 -177.421 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 75.1 tttt -57.0 -54.49 46.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.263 -179.709 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 86.5 m-20 -56.73 -46.84 81.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 -178.825 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 86' ' ' LEU . . . . . 0.505 HD13 ' C ' ' A' ' 86' ' ' LEU . 2.8 tm? -48.71 -58.55 4.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.445 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 48.7 t -59.39 -39.04 78.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.285 -177.138 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 38.4 mt-10 -71.34 -15.67 62.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -176.834 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 70.5 m -98.7 23.37 8.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 109.983 -177.596 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.547 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.15 146.23 92.53 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.348 178.466 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.547 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.07 154.21 99.48 Favored 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 121.027 -2.489 . . . . 0.0 110.933 0.18 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -153.4 141.57 20.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.489 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -73.1 132.6 43.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 178.207 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 81.9 mt -93.09 -43.3 8.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 177.96 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.7 mtmt -146.17 149.54 34.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.176 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.4 mt-10 -125.25 127.45 46.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 -179.207 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 53.98 63.8 4.82 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.097 . . . . 0.0 110.982 178.233 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 30.6 m -112.51 160.0 12.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.584 0.814 . . . . 0.0 109.306 178.443 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 98.2 p -57.83 141.76 48.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 179.83 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -45.56 77.71 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -178.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -54.69 -37.45 65.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.589 1.18 . . . . 0.0 109.316 -176.65 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 63.7 m-20 -76.13 -32.57 59.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.352 -177.196 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.58 -50.78 61.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -69.89 -31.99 70.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 110.225 -176.313 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -62.02 -51.14 69.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -177.506 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 14.9 tp -70.01 -38.5 75.97 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -178.855 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 107' ' ' LYS . . . . . 0.523 ' HA ' HD12 ' A' ' 110' ' ' LEU . 30.4 ttpt -55.5 -50.57 69.59 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.549 1.155 . . . . 0.0 109.248 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 84.4 mttt -54.32 -44.5 72.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 -178.656 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.35 -40.31 93.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.367 -178.908 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 110' ' ' LEU . . . . . 1.023 HD13 HG21 ' A' ' 117' ' ' VAL . 9.2 mt -63.29 -42.41 99.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -178.066 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 13.8 mm-40 -68.24 -38.38 81.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.483 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -56.7 -36.17 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.261 178.134 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -79.43 -35.45 40.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 109.325 -178.389 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 106.76 58.0 0.61 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 178.46 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.51 164.92 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.319 178.041 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 116' ' ' GLU . . . . . 0.556 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 21.3 tt0 -110.39 118.06 35.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 0.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 1.023 HG21 HD13 ' A' ' 110' ' ' LEU . 85.3 t -121.17 138.68 50.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.603 1.189 . . . . 0.0 109.323 -178.239 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 7.8 tp10 -98.99 133.13 43.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.243 179.301 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.3 t -108.61 124.7 65.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.591 1.182 . . . . 0.0 109.261 179.707 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 14.3 mtpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.366 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 24.3 mt-10 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 -112.45 142.78 44.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 110.987 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -109.18 139.35 44.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.24 -179.002 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 61.5 t -114.29 113.58 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.233 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.9 mp -108.45 146.85 13.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.568 1.168 . . . . 0.0 109.303 -179.401 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' LEU . . . . . 0.516 ' C ' HD13 ' A' ' 58' ' ' LEU . 3.4 tm? -104.18 116.77 32.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 177.373 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 12.5 mtmt -98.24 -54.27 3.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 109.24 -177.214 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.59 122.63 16.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 109.225 -178.376 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.98 -26.27 68.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.298 178.466 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.89 -156.97 46.57 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.496 1.123 . . . . 0.0 110.97 -179.675 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.83 39.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 0.72 . . . . 0.0 109.352 -177.79 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 64' ' ' ASN . . . . . 0.403 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.0 t-20 -153.57 57.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.779 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 21.2 tttm -62.15 -27.93 69.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -177.931 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.7 t -63.46 -63.04 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.443 1.089 . . . . 0.0 109.333 -177.176 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -53.52 -42.05 67.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 -178.128 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 68' ' ' VAL . . . . . 0.447 ' O ' HG23 ' A' ' 72' ' ' VAL . 52.4 t -57.29 -60.82 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.625 1.203 . . . . 0.0 109.281 -178.914 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 29.0 mt -50.32 -36.56 13.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.628 1.205 . . . . 0.0 109.41 -177.752 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -64.76 -53.75 42.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.126 . . . . 0.0 109.349 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.34 -42.58 70.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.227 -179.864 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.915 HG22 HD21 ' A' ' 94' ' ' LEU . 92.5 t -58.47 -72.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.57 1.169 . . . . 0.0 109.32 -179.651 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -48.11 -32.43 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 110.24 -178.44 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.16 -33.47 62.05 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.563 1.165 . . . . 0.0 111.052 -177.072 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.03 -23.01 25.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 0.756 . . . . 0.0 109.278 -176.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.8 p -116.93 -75.17 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.386 -177.617 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.03 18.82 4.97 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.549 1.156 . . . . 0.0 111.058 -178.142 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 89.2 mt -70.42 153.69 42.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.412 0.713 . . . . 0.0 109.334 178.75 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.49 143.77 30.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.417 1.073 . . . . 0.0 111.022 179.232 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -40.91 -46.36 2.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 0.776 . . . . 0.0 109.345 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.0 tptp -58.52 -66.16 0.54 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 109.244 -179.091 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -41.96 -45.59 3.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.443 1.089 . . . . 0.0 110.315 -179.08 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.06 -46.27 88.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -177.182 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.3 ttpm? -55.81 -54.46 44.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.502 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -56.57 -48.28 77.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.276 -177.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.5 tt -48.57 -59.33 3.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -178.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 88.7 t -59.3 -39.23 78.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.572 1.17 . . . . 0.0 109.219 -176.39 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -71.11 -15.91 62.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.611 1.194 . . . . 0.0 110.284 -177.212 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.4 m -104.08 21.0 17.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -178.106 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.536 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.28 150.98 4.01 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.365 178.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.536 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.7 Cg_endo -74.98 157.3 99.7 Favored 'Cis proline' 0 C--N 1.359 1.117 0 C-N-CA 121.037 -2.485 . . . . 0.0 111.008 -0.779 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.87 157.87 45.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 -179.019 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.49 113.3 25.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.55 1.156 . . . . 0.0 109.402 178.669 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.915 HD21 HG22 ' A' ' 72' ' ' VAL . 8.4 mt -83.28 -45.24 14.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.492 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.03 147.63 31.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.387 1.055 . . . . 0.0 109.362 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 -126.14 127.65 46.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.32 179.817 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.79 72.34 0.37 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.423 1.077 . . . . 0.0 110.996 179.249 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.4 m -123.13 167.83 16.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.541 0.789 . . . . 0.0 109.349 179.38 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.5 p -58.84 141.22 53.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.036 179.631 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 13.4 tmtt? -55.69 -44.33 77.26 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.134 . . . . 0.0 109.342 -179.026 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -56.19 -41.28 75.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.23 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -68.66 -37.03 79.31 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.442 1.089 . . . . 0.0 109.251 -177.31 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.86 -48.26 72.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -178.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 40.4 tt0 -71.44 -28.04 63.69 Favored 'General case' 0 C--N 1.327 -0.391 0 O-C-N 124.508 1.13 . . . . 0.0 110.363 -176.273 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.47 -52.11 55.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -177.143 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.6 tp -70.17 -40.08 74.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.263 -178.908 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 107' ' ' LYS . . . . . 0.573 ' HA ' HD12 ' A' ' 110' ' ' LEU . 70.8 tttt -53.99 -50.49 66.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -55.04 -41.98 72.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.018 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.26 -40.52 90.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.659 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 110' ' ' LEU . . . . . 0.964 HD13 HG21 ' A' ' 117' ' ' VAL . 6.9 mt -64.32 -42.71 96.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 -177.537 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.01 -43.84 91.17 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.451 1.094 . . . . 0.0 110.365 -179.81 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -55.43 -35.33 65.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.344 179.024 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.9 -31.79 35.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -178.799 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.02 58.47 0.79 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 178.923 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.56 157.06 43.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 0.758 . . . . 0.0 109.284 178.396 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 26.3 tp10 -104.06 120.32 40.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 -178.922 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.964 HG21 HD13 ' A' ' 110' ' ' LEU . 2.1 t -120.25 153.77 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.595 1.184 . . . . 0.0 109.309 178.623 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 37.7 tt0 -119.05 132.59 56.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 178.48 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 58.2 t -105.2 127.26 60.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 178.645 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -178.874 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 77.6 m-85 -105.36 149.56 25.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 -179.06 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -110.06 123.92 50.54 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 179.206 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 56.9 t -94.19 109.81 22.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.48 1.113 . . . . 0.0 109.384 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 20.2 mt -107.95 147.59 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.162 . . . . 0.0 109.202 -179.278 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' LEU . . . . . 0.514 ' HB2' HD11 ' A' ' 94' ' ' LEU . 18.8 tp -108.33 121.64 45.33 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.335 176.874 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 45.5 mttm -95.04 -56.27 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -177.92 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -141.85 122.72 14.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 109.277 -178.096 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.19 -23.49 67.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.351 178.644 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.25 -156.34 48.57 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.456 1.097 . . . . 0.0 110.951 -179.337 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.66 39.2 0.97 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 0.755 . . . . 0.0 109.224 -177.039 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -154.09 54.68 0.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.602 1.189 . . . . 0.0 109.307 179.733 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.3 ttpt -60.55 -24.81 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.609 1.193 . . . . 0.0 109.378 -179.421 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.3 t -64.82 -60.51 2.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -178.812 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.32 -44.84 80.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 -178.215 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 55.8 t -55.48 -60.87 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -178.74 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -48.75 -36.47 7.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -176.908 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 42.4 mttp -65.47 -52.87 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.78 -43.96 73.29 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.43 1.081 . . . . 0.0 109.319 -179.301 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 72' ' ' VAL . . . . . 0.451 HG22 HD22 ' A' ' 94' ' ' LEU . 87.5 t -59.76 -70.75 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.433 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.78 -33.02 6.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.404 1.065 . . . . 0.0 110.254 -178.471 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.41 -33.67 61.17 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.407 1.067 . . . . 0.0 110.993 -177.37 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.57 -21.52 28.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 0.761 . . . . 0.0 109.326 -176.494 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 76' ' ' THR . . . . . 0.405 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.5 p -118.42 -75.25 0.58 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.398 -177.758 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 77' ' ' GLY . . . . . 0.405 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.04 21.32 4.19 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.575 1.172 . . . . 0.0 111.024 -178.513 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.3 mt -69.53 153.48 43.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 0.77 . . . . 0.0 109.315 178.675 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.38 145.33 27.42 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.445 1.09 . . . . 0.0 111.053 178.87 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.1 tt -41.4 -47.82 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 0.737 . . . . 0.0 109.348 179.455 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 12.7 ttpp -58.96 -65.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.328 -179.121 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.9 mm-40 -41.83 -45.29 3.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -178.485 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.2 -46.37 87.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.232 -177.529 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 41.1 tttp -55.73 -54.96 37.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.356 -179.636 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -56.05 -47.82 77.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -178.014 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 6.3 tp -48.68 -60.08 3.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.405 1.066 . . . . 0.0 109.264 -179.043 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.9 t -59.55 -38.89 77.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 -176.788 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -71.07 -15.84 62.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.405 1.066 . . . . 0.0 110.319 -175.339 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.0 p -106.14 20.3 19.18 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.987 -177.431 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.87 151.06 3.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.101 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.93 157.82 99.36 Favored 'Cis proline' 0 C--N 1.361 1.185 0 C-N-CA 121.062 -2.474 . . . . 0.0 110.991 -0.164 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.17 159.98 40.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 -177.383 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.87 116.61 28.93 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 177.302 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 94' ' ' LEU . . . . . 0.514 HD11 ' HB2' ' A' ' 58' ' ' LEU . 82.6 mt -80.51 -50.24 10.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.239 179.009 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.8 mttt -142.52 156.07 45.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.413 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 61.9 mt-10 -131.73 124.78 30.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.421 1.075 . . . . 0.0 110.312 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 58.04 60.58 8.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 178.481 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 16.7 m -115.72 164.21 12.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 178.785 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 83.3 p -59.2 142.05 52.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.591 1.182 . . . . 0.0 110.015 -179.111 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? -60.78 -42.37 97.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.27 -179.045 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -56.98 -36.33 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -177.66 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -75.94 -35.93 59.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.33 -178.021 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.91 -47.62 77.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 -179.506 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 25.3 tt0 -70.57 -40.01 73.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 110.236 -176.674 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -54.91 -46.22 74.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 -177.098 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 12.3 tp -72.69 -37.68 67.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.283 -178.749 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 107' ' ' LYS . . . . . 0.48 ' HA ' HD12 ' A' ' 110' ' ' LEU . 1.0 OUTLIER -54.3 -49.12 70.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.232 -179.52 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 96.0 mttt -56.86 -48.57 77.8 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 -179.495 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.96 85.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.197 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 110' ' ' LEU . . . . . 0.949 HD13 HG21 ' A' ' 117' ' ' VAL . 7.6 mt -63.16 -40.66 98.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -177.116 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -63.23 -44.32 95.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.532 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -56.14 -35.58 67.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.453 1.096 . . . . 0.0 110.312 179.242 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.25 -31.48 38.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.365 -179.063 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 100.76 57.2 0.88 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 178.726 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.63 161.19 31.13 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 0.772 . . . . 0.0 109.32 177.922 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -110.59 119.83 40.43 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 110.214 -179.89 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 117' ' ' VAL . . . . . 0.949 HG21 HD13 ' A' ' 110' ' ' LEU . 2.1 t -121.02 149.55 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.36 178.824 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 38.5 tp10 -117.62 132.47 56.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 110.313 179.793 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 43.2 t -108.62 124.06 64.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.789 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 4.5 tptt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 179.827 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -147.53 66.6 1.12 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.356 179.84 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 mp0 -126.9 129.14 47.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 110.327 179.535 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -94.16 121.22 35.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.284 -179.759 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 6.5 mttm -82.9 87.83 6.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 109.291 -178.751 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 11.9 p -116.76 22.25 12.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.386 177.519 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 -139.85 100.38 3.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.252 179.8 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 88.5 m-85 -110.23 147.37 33.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -111.98 143.3 43.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.636 HG11 HD12 ' A' ' 106' ' ' LEU . 96.4 t -115.12 111.93 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.405 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.0 mt -107.92 148.74 11.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.818 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 44.6 tp -106.82 116.69 32.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 178.034 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 29.3 mttp -91.19 -56.09 3.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -177.396 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.15 127.17 27.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -178.161 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.69 -27.93 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 178.244 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.53 -161.84 46.88 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -178.723 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.14 38.34 0.92 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 -178.006 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.493 ' O ' HG23 ' A' ' 68' ' ' VAL . 7.6 t-20 -154.56 57.6 0.69 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.542 1.151 . . . . 0.0 109.353 -179.802 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.7 ttmt -62.83 -29.41 70.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.249 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 48.0 t -63.69 -44.82 98.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -177.105 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.5 -39.07 74.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.319 -178.933 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.493 HG23 ' O ' ' A' ' 64' ' ' ASN . 79.2 t -59.43 -58.99 4.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.434 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -50.26 -36.25 12.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.171 . . . . 0.0 109.302 -177.45 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -65.38 -53.68 39.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.333 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.47 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.385 -179.869 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.709 HG22 HD21 ' A' ' 94' ' ' LEU . 78.7 t -59.3 -68.62 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.457 1.098 . . . . 0.0 109.371 -179.152 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.5 ttt85 -47.0 -33.86 5.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.28 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.77 -34.58 59.3 Favored Glycine 0 CA--C 1.528 0.906 0 O-C-N 124.539 1.15 . . . . 0.0 111.004 -177.131 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.76 -24.22 26.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 0.748 . . . . 0.0 109.334 -176.089 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.412 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 76.5 p -120.98 -76.42 0.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.408 -178.002 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.412 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.41 21.82 4.27 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 -177.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 67.7 mt -69.09 153.81 43.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 0.777 . . . . 0.0 109.393 179.873 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.45 145.09 23.95 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.504 1.128 . . . . 0.0 110.962 179.371 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.6 tt -41.53 -47.78 3.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 0.79 . . . . 0.0 109.33 -179.335 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.2 ttpp -59.45 -66.19 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 -178.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -40.86 -47.32 2.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.274 -178.673 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.68 -46.83 88.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 -177.823 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -55.88 -54.97 38.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.386 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.6 -48.0 75.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 -178.401 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 10.1 tp -49.35 -59.79 3.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.5 t -59.19 -40.09 80.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.285 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -72.52 -14.37 61.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 110.247 -176.754 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.7 m -104.85 20.77 18.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.025 -177.543 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.537 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -57.95 150.35 50.22 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 179.102 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.537 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.87 99.35 Favored 'Cis proline' 0 C--N 1.36 1.163 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.106 -0.465 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.81 146.35 20.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.251 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.98 140.38 40.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 178.547 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.709 HD21 HG22 ' A' ' 72' ' ' VAL . 8.5 mp -110.11 -33.19 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 178.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.5 mtpt -146.42 148.32 32.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.8 mt-10 -135.17 124.45 24.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.444 1.09 . . . . 0.0 110.228 -178.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 61.03 56.44 24.02 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.47 1.106 . . . . 0.0 110.951 178.053 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.1 m -112.18 159.2 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.292 179.336 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.64 142.29 45.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.993 -179.387 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -54.5 -45.01 73.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.279 -179.7 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.09 -39.59 66.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.302 -177.24 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 67.8 m-20 -73.9 -32.34 63.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.594 1.184 . . . . 0.0 109.296 -179.024 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.65 -51.93 60.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.556 1.16 . . . . 0.0 109.373 -178.017 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -68.94 -26.37 65.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.311 -177.412 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.6 -50.19 59.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.642 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.6 tm? -65.45 -44.95 85.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.578 1.174 . . . . 0.0 109.299 -179.311 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 71.8 tttt -56.46 -50.46 71.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.584 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 25.6 mtmt -53.73 -39.73 65.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 -178.055 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.72 -41.33 92.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.285 -177.577 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.39 -45.66 92.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 109.305 179.614 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 21.3 mt-10 -66.39 -37.5 85.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.258 -176.799 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -57.33 -37.73 72.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.295 178.885 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.04 -30.75 27.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 -178.878 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.78 60.19 0.69 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.332 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.77 168.95 15.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.442 0.731 . . . . 0.0 109.288 -179.712 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -107.39 121.12 43.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.041 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.467 HG12 ' N ' ' A' ' 118' ' ' GLU . 16.7 t -110.77 167.5 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -178.836 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.467 ' N ' HG12 ' A' ' 117' ' ' VAL . 6.9 tp10 -137.5 129.98 29.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 110.276 176.769 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 86.0 t -106.03 125.79 61.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.311 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.635 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 63.38 59.0 1.29 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 179.218 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 39.1 mt-10 -104.08 157.73 16.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.248 -179.659 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -84.75 73.49 10.6 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.459 1.099 . . . . 0.0 110.288 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -112.66 105.43 13.6 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 -179.906 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 21.0 p -104.44 -13.11 16.19 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.467 1.105 . . . . 0.0 110.408 179.113 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -108.38 119.37 39.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.329 179.577 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 53.5 m-85 -104.67 155.32 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.963 -178.023 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -110.1 133.01 53.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 178.139 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.537 HG11 HD12 ' A' ' 106' ' ' LEU . 80.1 t -110.51 112.01 38.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -178.378 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -106.16 145.3 14.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 178.89 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.506 ' O ' HD23 ' A' ' 58' ' ' LEU . 5.7 tt -97.14 112.67 24.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 175.736 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.64 -62.29 1.54 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.223 -176.31 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -140.98 127.31 19.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.252 -177.815 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.5 -24.63 67.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 0.0 109.33 178.272 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.48 -154.74 46.17 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.556 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.29 38.5 0.97 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.424 0.72 . . . . 0.0 109.307 -176.799 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.48 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.0 t-20 -153.96 56.52 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.383 -179.331 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.0 ttpt -63.44 -26.01 68.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.393 -177.634 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 79.1 t -65.27 -64.66 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.429 1.08 . . . . 0.0 109.276 -177.549 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.41 68.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 -178.46 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 64' ' ' ASN . 44.1 t -56.71 -58.89 3.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.428 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.1 mm -50.29 -35.89 12.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 35.0 mttt -66.0 -52.29 50.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.4 -42.03 73.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.688 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.491 HG22 HD21 ' A' ' 94' ' ' LEU . 79.1 t -60.17 -73.59 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.25 -177.521 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 15.4 ptm180 -49.74 -30.95 10.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -178.193 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.2 -33.69 61.77 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.0 111.007 -177.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.48 -22.28 26.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.379 0.693 . . . . 0.0 109.347 -177.185 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.7 p -116.55 -75.77 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 0.0 110.417 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.2 19.28 4.33 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.509 1.13 . . . . 0.0 111.03 -178.124 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.1 mt -69.04 152.49 45.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 0.0 109.282 179.396 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.89 145.6 24.66 Favored Glycine 0 CA--C 1.528 0.901 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 178.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.11 -47.87 3.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.7 ttmp? -59.34 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 -178.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 25.9 mm-40 -41.26 -46.94 3.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.404 -178.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.91 -47.03 86.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -177.737 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 20.9 ttpp -56.33 -55.2 36.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.559 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -55.47 -47.7 75.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.61 1.194 . . . . 0.0 109.213 -178.334 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -49.27 -59.67 3.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.072 . . . . 0.0 109.393 -178.342 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 52.8 t -59.35 -39.76 79.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.239 -177.223 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -72.29 -14.44 61.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 0.0 110.32 -176.049 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.5 p -107.27 19.92 19.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.123 . . . . 0.0 110.015 -177.847 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.539 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.58 151.32 7.97 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 178.917 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.539 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 159.09 98.52 Favored 'Cis proline' 0 C--N 1.361 1.19 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.008 -0.061 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.93 161.82 36.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -178.051 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.68 113.21 25.43 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.466 1.104 . . . . 0.0 109.342 178.079 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.491 HD21 HG22 ' A' ' 72' ' ' VAL . 8.3 mt -82.75 -46.21 13.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 178.055 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mtpt -145.36 148.15 33.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.364 179.421 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -124.55 127.87 48.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 110.318 -179.666 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.94 78.92 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.0 m -127.28 170.53 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.523 0.778 . . . . 0.0 109.314 179.777 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 88.1 p -60.33 140.56 57.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.937 -179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -53.69 -44.77 70.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.25 -179.67 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -54.69 -43.12 72.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -177.056 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.5 m-20 -67.65 -35.96 79.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 -178.534 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.74 -48.68 76.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.32 -178.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.1 mm-40 -68.69 -28.36 66.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.448 1.093 . . . . 0.0 110.374 -177.869 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.62 -51.12 53.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.603 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.9 tm? -65.34 -47.17 77.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.116 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 61.8 tttt -53.43 -50.06 66.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -178.611 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -53.99 -39.8 66.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -178.08 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.32 -42.35 93.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.295 -177.167 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.98 -45.28 93.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.481 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 59.0 mt-10 -64.98 -40.13 94.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 110.215 -177.113 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 53.4 mt-10 -56.99 -38.4 73.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.331 -179.558 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.61 -27.82 31.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.603 1.189 . . . . 0.0 109.29 -178.155 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.95 59.53 0.85 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.573 1.171 . . . . 0.0 111.07 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.7 164.64 22.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 0.0 109.226 -178.68 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -102.85 121.21 42.03 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -178.832 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.434 HG12 ' N ' ' A' ' 118' ' ' GLU . 42.2 t -110.97 162.87 8.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.486 1.116 . . . . 0.0 109.348 -179.511 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.434 ' N ' HG12 ' A' ' 117' ' ' VAL . 30.5 tt0 -130.6 131.06 44.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.3 177.07 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 22.0 t -118.13 113.01 40.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 178.596 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.365 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -81.42 68.61 7.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 109.298 179.898 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -67.78 169.05 10.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.306 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -85.57 111.81 20.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 179.912 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 5.5 mttt -105.19 96.54 6.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.647 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 18.7 p -124.76 16.06 8.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.401 179.778 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -134.73 96.31 3.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 110.266 -178.729 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.4 m-85 -112.4 146.17 38.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.638 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -109.33 141.79 41.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.238 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.647 HG11 HD12 ' A' ' 106' ' ' LEU . 48.4 t -115.16 113.49 43.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 109.333 -179.914 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.7 mm -107.5 146.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.313 -179.772 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 11.8 tp -102.05 115.04 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.303 176.73 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -91.92 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -176.427 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.428 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -134.34 128.76 34.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -177.44 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.86 -27.87 67.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 177.499 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.42 -156.57 43.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -178.668 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.52 37.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.439 0.729 . . . . 0.0 109.292 -177.516 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -154.63 59.27 0.68 Allowed 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 -179.502 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -28.19 69.58 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -178.933 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 70.7 t -64.26 -63.3 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 109.292 -177.896 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.32 -36.62 66.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.46 1.1 . . . . 0.0 109.216 -177.613 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.44 ' O ' HG23 ' A' ' 72' ' ' VAL . 12.1 t -60.45 -58.5 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 -179.569 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 34.8 mt -50.8 -35.85 14.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 0.0 109.284 -178.239 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -66.06 -51.59 56.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.3 179.736 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.56 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.308 -179.789 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.618 HG22 HD21 ' A' ' 94' ' ' LEU . 69.3 t -59.17 -74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.374 1.046 . . . . 0.0 109.337 -177.932 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.2 ptt85 -50.64 -31.94 17.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.105 . . . . 0.0 110.248 -178.045 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.27 -29.24 66.65 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.583 1.177 . . . . 0.0 110.967 -177.225 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -89.28 -22.98 22.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 0.784 . . . . 0.0 109.266 -177.651 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.2 p -116.6 -72.65 0.68 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 110.514 -177.576 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 120.47 16.52 4.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.537 1.148 . . . . 0.0 110.982 -178.521 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 23.4 mt -70.5 153.45 42.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.207 178.663 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.49 141.16 31.78 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.471 1.107 . . . . 0.0 110.996 179.565 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.5 tt -46.16 -45.08 16.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 0.779 . . . . 0.0 109.299 -179.439 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -42.05 97.29 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -178.021 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -64.94 -42.16 94.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.142 . . . . 0.0 110.255 -178.628 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.54 -42.34 98.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 8.1 tppt? -58.36 -54.89 41.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -179.662 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -56.67 -49.43 75.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 -179.102 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.8 tp -48.26 -58.78 4.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.349 -179.297 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 58.7 t -58.82 -40.06 78.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -176.352 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -71.59 -15.12 62.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 110.288 -176.56 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.2 p -106.4 19.62 20.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.007 -177.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.534 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.21 151.66 2.39 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.158 . . . . 0.0 109.325 178.537 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.534 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.01 158.35 99.05 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 120.993 -2.503 . . . . 0.0 110.988 -0.803 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.45 156.53 48.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -178.155 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.93 113.12 25.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.618 HD21 HG22 ' A' ' 72' ' ' VAL . 7.5 mt -82.24 -46.76 13.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 109.314 179.565 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 148.62 33.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.495 1.122 . . . . 0.0 109.227 -179.345 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.7 mt-10 -124.95 128.89 49.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.448 1.093 . . . . 0.0 110.338 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.53 77.37 0.08 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.13 . . . . 0.0 111.058 179.358 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 5.3 m -125.01 168.53 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.793 . . . . 0.0 109.358 178.827 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.7 p -60.02 140.28 56.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.966 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -52.31 -44.61 65.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 -179.228 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.78 -41.77 74.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -176.622 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.8 m-20 -69.44 -36.48 76.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 -177.555 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.08 -48.88 76.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -178.933 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 29.0 mm-40 -69.16 -23.47 63.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 110.314 -177.554 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -72.31 -51.82 19.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 -179.296 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.654 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.3 tm? -65.74 -44.64 85.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.237 -178.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -55.25 -49.96 70.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.385 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 44.6 mttm -52.77 -40.32 63.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 -179.37 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.84 -40.33 91.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.252 -177.201 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.54 -47.08 85.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.291 179.254 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -68.13 -35.97 78.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 110.271 -176.016 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -57.63 -38.19 74.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.07 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.09 -30.53 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.35 60.07 0.71 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.075 179.394 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.73 162.5 27.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 109.263 -179.751 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 116' ' ' GLU . . . . . 0.428 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 3.4 tt0 -99.16 120.41 39.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.33 -178.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.45 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.3 t -111.1 165.68 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 109.212 -179.261 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' HG12 ' A' ' 117' ' ' VAL . 0.0 OUTLIER -140.17 131.8 27.2 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.097 . . . . 0.0 110.348 177.452 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 32.6 t -113.58 120.52 63.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 0.0 109.229 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 179.752 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.79 98.25 9.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 -73.76 166.45 23.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.324 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 12.7 mt-10 -85.21 114.14 22.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.913 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -96.38 74.72 2.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.418 1.074 . . . . 0.0 109.222 -179.49 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.6 p -122.71 28.44 7.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.351 179.132 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 -133.5 94.63 3.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.299 -178.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 91.0 m-85 -113.32 144.79 42.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.591 1.182 . . . . 0.0 110.996 179.657 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -110.71 144.36 39.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.379 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.591 HG11 HD12 ' A' ' 106' ' ' LEU . 50.1 t -119.45 114.35 44.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.105 . . . . 0.0 109.332 -179.571 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -107.15 146.58 13.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.256 -179.755 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -100.37 114.58 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.445 1.091 . . . . 0.0 109.291 176.002 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.0 mmtt -91.83 -57.48 2.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.325 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.54 128.34 29.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -177.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.53 -28.27 68.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.29 178.124 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.4 -162.81 46.08 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.552 1.158 . . . . 0.0 110.982 -178.929 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.04 38.39 0.89 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 0.728 . . . . 0.0 109.338 -177.805 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.49 ' O ' HG23 ' A' ' 68' ' ' VAL . 14.1 t-20 -154.5 58.67 0.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -28.81 70.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.094 . . . . 0.0 109.257 -178.763 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 99.3 t -63.83 -47.64 89.93 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.536 1.147 . . . . 0.0 109.325 -177.233 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.43 -37.35 77.38 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.558 1.161 . . . . 0.0 109.32 -178.558 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.49 HG23 ' O ' ' A' ' 64' ' ' ASN . 53.2 t -59.5 -59.06 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.376 -179.348 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 63.6 mt -50.57 -36.26 14.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -177.704 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 61.0 mttm -65.36 -53.85 37.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.276 179.46 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -40.05 68.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.252 -179.54 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.563 HG22 HD21 ' A' ' 94' ' ' LEU . 71.2 t -60.55 -68.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.373 -179.707 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 mtt-85 -47.4 -33.77 6.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.298 -179.621 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.08 -32.87 62.75 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 110.947 -177.211 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.4 -24.06 25.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 0.768 . . . . 0.0 109.309 -176.934 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.419 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.5 p -121.44 -76.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 -177.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.419 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.65 21.0 4.43 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.124 . . . . 0.0 111.06 -178.514 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 19.7 mt -69.7 153.67 43.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.776 . . . . 0.0 109.315 179.292 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.3 143.29 26.9 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.508 1.13 . . . . 0.0 110.894 179.446 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.7 tt -40.49 -45.9 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 0.757 . . . . 0.0 109.361 -179.87 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.6 tmmt? -59.3 -67.32 0.39 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.284 -179.074 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 74.6 mm-40 -41.9 -47.63 4.3 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.394 1.059 . . . . 0.0 110.237 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.29 -46.66 89.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -177.183 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 57.0 tttm -55.93 -54.56 43.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 -179.457 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 64.5 m-20 -54.18 -47.56 71.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.301 -178.326 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 12.4 tp -50.25 -58.42 5.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 -178.626 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 41.5 t -58.85 -40.35 79.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.517 1.136 . . . . 0.0 109.337 -177.723 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 27.4 mm-40 -72.98 -11.54 60.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 110.302 -175.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 55.7 m -108.33 19.64 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 0.0 109.943 -178.041 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -51.4 149.96 6.97 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.559 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.6 Cg_endo -74.96 159.3 98.2 Favored 'Cis proline' 0 C--N 1.361 1.192 0 C-N-CA 120.973 -2.511 . . . . 0.0 111.071 -0.56 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.63 160.08 40.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 -177.341 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.26 113.17 25.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.563 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -82.99 -45.92 13.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 179.02 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt -145.23 149.51 35.03 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.167 . . . . 0.0 109.317 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 -126.18 127.9 46.42 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.617 1.198 . . . . 0.0 110.233 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.91 77.16 0.08 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.536 1.148 . . . . 0.0 110.975 179.882 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 22.5 m -124.85 168.28 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 109.329 178.813 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.7 p -60.25 139.85 57.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 109.994 179.694 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -45.49 67.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.129 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.0 m-20 -56.11 -41.64 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.368 -175.942 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -70.3 -35.24 73.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.206 -178.174 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.3 -48.77 74.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.328 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -69.4 -24.25 63.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -177.618 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -71.35 -51.39 24.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.688 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.654 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.3 tm? -65.02 -44.59 88.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 -179.03 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.8 tttt -54.79 -50.34 68.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 109.339 -179.534 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -53.28 -39.5 63.97 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.539 1.15 . . . . 0.0 109.342 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.26 -42.48 93.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.399 1.062 . . . . 0.0 109.28 -176.727 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.91 -45.44 92.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 109.291 179.661 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -66.71 -37.25 84.31 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.501 1.126 . . . . 0.0 110.321 -177.182 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 32.2 mm-40 -58.18 -38.45 76.71 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.269 179.385 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.39 -31.36 33.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -178.817 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.02 58.79 0.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 0.0 110.952 179.869 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.22 166.25 18.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 109.269 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -102.33 119.63 39.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.375 -179.624 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -112.22 160.73 11.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 109.255 -179.462 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 16.8 tp10 -131.91 132.3 43.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.255 178.582 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 38.6 t -116.56 116.41 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 109.285 178.384 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.249 -0.649 . . . . 0.0 109.249 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -66.87 98.07 0.52 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 109.353 179.761 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -107.33 134.23 50.71 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.452 1.095 . . . . 0.0 110.276 -179.822 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -118.91 134.94 54.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 110.259 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 23.9 tptt -125.11 65.92 1.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 30.5 p -129.79 19.8 5.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.379 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -133.75 93.44 3.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 -179.159 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 48.9 m-85 -107.8 143.43 36.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.572 1.17 . . . . 0.0 111.007 179.402 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -111.69 136.71 50.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.884 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.403 HG21 ' HA ' ' A' ' 103' ' ' ALA . 49.2 t -111.97 112.79 42.03 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.404 0 O-C-N 124.414 1.071 . . . . 0.0 109.228 -179.018 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 5.5 mt -108.19 148.02 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.366 179.272 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.671 ' HB2' HD11 ' A' ' 94' ' ' LEU . 0.0 OUTLIER -105.29 119.17 38.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 0.0 109.302 176.586 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -91.57 -58.85 2.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 109.246 -178.101 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.68 126.82 24.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -178.419 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.99 -25.72 67.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.008 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.96 -156.49 47.54 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.467 1.104 . . . . 0.0 110.885 -179.22 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 39.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.295 -177.42 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.3 t-20 -153.13 54.77 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.335 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.1 tttt -60.26 -25.81 65.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.318 -178.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 92.0 t -65.08 -62.48 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.5 -44.75 72.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.272 -178.287 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.411 ' O ' HG23 ' A' ' 72' ' ' VAL . 45.4 t -55.91 -62.06 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -178.574 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.7 mm -48.89 -36.46 8.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.43 1.082 . . . . 0.0 109.308 -177.621 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 20.5 mtpp -65.5 -52.42 52.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 71' ' ' ALA . . . . . 0.44 ' HB1' HD11 ' A' ' 106' ' ' LEU . . . -55.3 -44.42 75.74 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.066 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.411 HG23 ' O ' ' A' ' 68' ' ' VAL . 68.9 t -59.46 -71.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.362 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 2.8 ttt-85 -48.81 -32.43 8.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.23 -178.29 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.23 -32.37 62.84 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -177.107 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.8 -22.05 26.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.545 0.791 . . . . 0.0 109.285 -177.077 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 81.6 p -117.93 -75.36 0.58 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 -177.833 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.15 20.92 4.65 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.459 1.1 . . . . 0.0 110.99 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 9.9 mt -69.03 153.97 42.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.287 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.82 145.12 25.47 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.592 1.183 . . . . 0.0 110.969 179.443 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 7.0 tp -40.89 -48.23 3.09 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 0.761 . . . . 0.0 109.329 179.852 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 41.4 tttm -59.36 -65.6 0.65 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 -179.139 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -40.58 -47.38 2.7 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.597 1.186 . . . . 0.0 110.264 -178.154 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.14 -47.25 85.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -178.263 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -55.57 -55.61 29.96 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 0.0 109.328 -179.747 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -55.31 -48.65 73.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.331 -177.817 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.83 -59.57 3.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.782 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.3 t -58.94 -38.96 76.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.237 -177.059 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -70.8 -14.54 62.46 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.502 1.126 . . . . 0.0 110.363 -176.943 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 67.8 m -105.88 21.14 17.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.971 -177.795 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.538 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.34 149.68 5.22 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.037 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.538 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 158.73 98.82 Favored 'Cis proline' 0 C--N 1.361 1.2 0 C-N-CA 120.9 -2.542 . . . . 0.0 110.935 -0.805 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.8 158.52 44.19 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 -178.214 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.38 116.71 29.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.339 178.311 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.671 HD11 ' HB2' ' A' ' 58' ' ' LEU . 42.3 mt -82.23 -47.45 12.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.371 1.044 . . . . 0.0 109.298 178.896 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -144.42 151.41 39.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 -179.119 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.5 mt-10 -133.24 124.81 28.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.08 58.22 15.2 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 110.994 178.632 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 35.7 m -117.19 163.67 14.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.51 0.771 . . . . 0.0 109.249 178.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 96.0 p -61.26 145.13 52.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 109.946 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 18.4 tttm -58.21 -40.62 82.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -178.725 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -56.5 -40.26 74.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.583 1.177 . . . . 0.0 109.361 -177.829 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 76.9 m-20 -72.45 -35.39 68.27 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.504 1.127 . . . . 0.0 109.361 -177.53 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 103' ' ' ALA . . . . . 0.403 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -64.56 -49.68 70.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 109.21 -179.297 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -69.41 -24.84 63.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.324 -176.261 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.99 -53.42 26.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -177.543 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.44 HD11 ' HB1' ' A' ' 71' ' ' ALA . 17.1 tp -68.48 -39.86 81.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.231 -178.667 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 3.2 tmmt? -55.46 -49.58 72.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.448 1.093 . . . . 0.0 109.244 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.3 mttt -54.27 -40.25 67.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.693 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.31 -40.56 93.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -177.627 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 0.404 HD23 ' O ' ' A' ' 106' ' ' LEU . 0.5 OUTLIER -62.11 -45.61 92.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 109.35 179.031 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -66.42 -38.76 88.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.309 -177.006 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.8 mt-10 -57.04 -36.69 70.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 110.257 179.508 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.62 -32.97 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.42 58.95 0.64 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.297 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.35 159.93 33.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 -179.313 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -97.96 119.21 36.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.094 . . . . 0.0 110.287 -179.387 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.476 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.7 t -110.95 166.76 5.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -178.859 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.476 ' N ' HG12 ' A' ' 117' ' ' VAL . 5.2 tp10 -133.6 130.12 37.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 0.0 110.313 175.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.3 t -118.14 114.5 45.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.291 179.211 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -150.83 84.85 1.35 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.245 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 -83.37 160.06 21.71 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 110.357 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -85.38 144.75 27.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.292 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 42.6 tttp -137.68 77.67 1.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.265 179.693 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 23.4 p -124.34 29.48 6.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.347 179.928 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 25.5 mt-10 -138.37 97.43 3.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.276 -179.69 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.5 m-85 -110.9 147.84 33.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -109.16 142.16 40.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.406 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.603 HG11 HD12 ' A' ' 106' ' ' LEU . 92.5 t -115.63 113.62 43.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.585 1.178 . . . . 0.0 109.342 -179.018 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.407 HG23 ' O ' ' A' ' 92' ' ' ALA . 71.9 mt -106.79 145.02 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 179.452 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 22.0 tp -99.66 113.26 25.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 176.084 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 10.2 mmtp -89.03 -62.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 1.168 . . . . 0.0 109.316 -175.812 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -138.25 128.61 26.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -177.275 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.67 -25.11 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 178.346 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 74.61 -153.04 45.41 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.56 1.162 . . . . 0.0 111.067 -179.121 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.04 37.72 0.94 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 109.308 -177.665 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.463 ' O ' HG23 ' A' ' 68' ' ' VAL . 8.4 t-20 -154.63 57.1 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.758 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -63.17 -26.93 69.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 65.2 t -65.36 -62.64 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.83 -39.91 69.06 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 -177.501 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.463 HG23 ' O ' ' A' ' 64' ' ' ASN . 45.4 t -59.07 -58.29 7.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -178.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 40.5 mt -52.13 -35.91 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -177.755 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 8.4 mttt -65.81 -54.04 32.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.807 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.7 -40.77 69.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -179.332 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.607 HG22 HD21 ' A' ' 94' ' ' LEU . 75.6 t -61.43 -68.0 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 0.0 109.354 -179.133 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 3.8 ttp-105 -49.2 -35.22 16.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.1 . . . . 0.0 110.293 -179.26 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.82 -29.31 65.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.92 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.5 -26.92 25.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 0.781 . . . . 0.0 109.26 -176.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 40.3 p -114.12 -73.43 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 110.407 -178.15 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.15 17.78 5.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.14 . . . . 0.0 111.085 -174.679 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 64.2 mt -69.56 152.8 44.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.596 0.821 . . . . 0.0 109.368 -179.304 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.03 144.08 28.33 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 178.633 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 4.3 tp -40.56 -47.49 2.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 0.748 . . . . 0.0 109.308 179.612 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 68.0 tttt -59.65 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.36 -179.596 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 -40.32 -47.54 2.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 110.219 -178.393 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.27 -47.42 86.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 -177.832 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.4 tppp? -55.73 -54.6 42.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.61 -48.24 72.43 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.555 1.159 . . . . 0.0 109.248 -178.522 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.9 tp -47.81 -60.64 2.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.348 -178.773 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.7 t -59.07 -38.88 76.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -177.221 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -69.61 -16.17 63.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 -176.922 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.7 m -106.69 20.86 18.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.979 -177.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.535 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.54 150.1 9.7 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.094 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.535 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.05 158.59 98.85 Favored 'Cis proline' 0 C--N 1.359 1.129 0 C-N-CA 121.036 -2.485 . . . . 0.0 110.93 -0.607 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' ALA . . . . . 0.407 ' O ' HG23 ' A' ' 57' ' ' ILE . . . -138.16 158.99 43.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -178.162 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.66 113.34 25.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.305 178.811 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.607 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -81.47 -47.7 12.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.094 . . . . 0.0 109.295 179.32 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.0 mtmt -144.24 150.84 38.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 179.752 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -125.4 128.52 48.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 -178.798 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.51 78.42 0.06 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.019 179.485 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 18.3 m -125.72 169.5 17.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.282 178.548 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.8 p -60.81 139.18 58.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.967 179.535 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 8.1 tttt -52.92 -44.7 67.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.28 -179.181 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -55.48 -42.28 74.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.621 1.2 . . . . 0.0 109.289 -176.633 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 84.0 m-20 -68.56 -36.61 79.0 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 -179.238 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -61.87 -48.76 79.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -25.73 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 -177.007 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.91 -51.38 33.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 1.075 . . . . 0.0 109.276 -179.159 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.644 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.7 tm? -65.05 -45.73 84.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.322 -179.163 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -55.5 -50.3 70.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.403 -178.775 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 41.3 mttt -53.11 -41.06 64.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.248 -178.524 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.04 93.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -176.293 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.49 -45.85 88.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.397 1.06 . . . . 0.0 109.368 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -66.3 -37.2 84.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.616 1.198 . . . . 0.0 110.277 -177.424 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 35.5 mm-40 -58.48 -38.3 77.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 179.538 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.63 -29.32 30.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 101.27 58.8 0.81 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 179.506 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.11 158.68 37.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 0.74 . . . . 0.0 109.311 -179.4 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -93.78 119.88 33.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.438 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.456 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -113.4 161.04 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 0.0 109.298 -179.244 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.456 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 17.2 tt0 -135.91 133.19 37.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.246 178.004 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 26.4 t -110.57 121.25 63.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.184 . . . . 0.0 109.31 179.475 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.4 tttt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.211 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.455 -0.224 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -86.35 79.41 9.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 48.4 mt-10 -65.51 169.52 5.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.332 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -85.01 146.33 27.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 110.285 -179.894 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.417 ' O ' ' CG ' ' A' ' 51' ' ' LYS . 9.0 pttm -88.53 97.35 11.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.272 -179.826 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 12.4 p -125.54 27.44 6.51 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.59 1.181 . . . . 0.0 110.428 179.74 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.4 mt-10 -133.48 96.98 3.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 0.0 110.278 -179.602 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 80.5 m-85 -111.21 143.82 41.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 110.992 179.822 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.8 m-20 -110.22 141.73 42.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.28 179.25 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.541 HG11 HD12 ' A' ' 106' ' ' LEU . 47.3 t -115.81 112.32 39.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.339 -179.645 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 25.9 mt -108.1 147.95 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 15.1 tp -104.43 117.16 33.5 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 176.664 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -93.8 -56.9 2.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -176.797 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.93 128.66 30.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.41 1.068 . . . . 0.0 109.317 -178.65 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -67.18 -28.88 68.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.333 178.384 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 82.52 -164.56 43.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -178.568 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.65 37.95 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 109.362 -178.217 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.527 ' O ' HG23 ' A' ' 68' ' ' VAL . 21.5 t-20 -154.35 61.81 0.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.343 179.658 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.0 ttpt -63.97 -29.68 70.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.261 -177.889 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 73.4 t -63.8 -62.26 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.321 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.3 -40.13 67.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.31 -178.543 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.527 HG23 ' O ' ' A' ' 64' ' ' ASN . 42.0 t -57.9 -58.48 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.123 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 33.0 mt -51.13 -36.03 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -176.892 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 10.2 mttm -66.3 -54.15 28.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.59 -41.72 70.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.272 -179.241 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 31.5 t -60.62 -69.31 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.386 1.054 . . . . 0.0 109.333 -179.085 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 22.9 ttp180 -47.89 -33.56 7.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 110.275 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -73.75 -34.2 56.75 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.491 1.12 . . . . 0.0 111.08 -177.839 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.69 -23.43 29.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 0.731 . . . . 0.0 109.284 -176.176 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.418 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.8 p -115.88 -76.44 0.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.368 -177.732 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.418 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.71 18.08 5.34 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.482 1.114 . . . . 0.0 110.985 -177.886 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 82.4 mt -69.16 153.58 43.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.329 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 79' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.58 143.9 26.85 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.52 1.137 . . . . 0.0 111.031 178.932 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 79' ' ' GLY . 0.1 OUTLIER -40.49 -47.32 2.62 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.512 0.772 . . . . 0.0 109.275 -179.659 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 46.9 tttp -59.56 -66.26 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.213 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 52.8 mm-40 -41.23 -47.09 3.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.318 -177.71 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.07 -47.31 85.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.405 1.065 . . . . 0.0 109.303 -177.736 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 28.4 tptt -57.0 -55.37 35.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 -179.748 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.6 m-20 -54.45 -45.21 73.04 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -178.084 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 16.4 tp -55.08 -53.75 51.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.676 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.5 t -58.16 -41.97 82.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.379 1.049 . . . . 0.0 109.211 -177.773 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -77.52 -8.02 57.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -176.753 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 69.9 m -105.51 17.38 23.97 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.599 1.187 . . . . 0.0 110.027 -179.066 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.546 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.49 150.06 86.68 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 0.0 109.302 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.546 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.01 155.55 99.96 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.969 -2.513 . . . . 0.0 110.963 0.146 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.77 146.69 20.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.366 1.041 . . . . 0.0 109.364 -179.017 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -74.51 136.15 42.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.321 178.778 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.8 mt -99.96 -38.38 8.62 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 177.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.7 mtpp -145.86 149.25 33.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.169 . . . . 0.0 109.18 -178.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -127.84 127.2 43.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 50.09 69.21 1.12 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 178.899 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.5 m -118.91 164.41 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 178.912 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 89.8 p -59.47 139.6 56.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.964 -179.191 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 26.6 tptp -52.47 -44.84 65.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.373 -179.781 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 77.8 m-20 -55.01 -42.35 72.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 66.9 m-20 -69.68 -35.84 75.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -178.089 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.8 -48.87 75.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.367 -179.107 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 -68.63 -31.8 71.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 110.351 -177.691 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.51 -49.92 67.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.531 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.541 HD12 HG11 ' A' ' 56' ' ' VAL . 3.3 tm? -65.46 -51.68 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.277 -178.115 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.54 -49.71 35.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 -179.888 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 20.2 mttm -53.86 -39.32 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -178.758 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.44 -41.67 93.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.281 -177.821 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.13 -44.63 96.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 109.369 179.108 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 -65.33 -39.12 92.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.284 -177.45 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -56.56 -36.91 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.301 178.839 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.4 -33.16 28.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.398 1.061 . . . . 0.0 109.226 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.2 59.83 0.72 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -127.68 170.96 12.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.393 0.701 . . . . 0.0 109.291 -178.451 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -107.39 120.79 43.14 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.449 HG12 ' N ' ' A' ' 118' ' ' GLU . 84.9 t -113.6 162.28 11.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -178.041 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.449 ' N ' HG12 ' A' ' 117' ' ' VAL . 22.9 tt0 -136.04 131.47 34.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 177.775 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 83.9 t -108.85 124.7 65.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.175 -178.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 10.5 tptt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.267 179.229 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -150.08 66.93 0.97 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 179.9 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -104.71 169.59 8.37 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.53 1.144 . . . . 0.0 110.282 179.428 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.5 mt-10 -86.42 117.28 25.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 16.2 ttpt -100.78 97.42 8.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.229 -179.903 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 32.8 p -115.56 -8.29 12.14 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.478 1.111 . . . . 0.0 110.359 179.694 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.2 mt-10 -84.98 110.37 18.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.092 . . . . 0.0 110.331 -178.736 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -116.43 163.7 15.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.063 . . . . 0.0 111.035 178.841 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -103.34 141.21 36.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.605 1.191 . . . . 0.0 109.273 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.442 HG11 HD12 ' A' ' 106' ' ' LEU . 70.4 t -107.23 110.95 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 -178.676 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 74.5 mt -108.66 148.22 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.888 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.41 ' C ' HD13 ' A' ' 58' ' ' LEU . 3.1 tm? -105.37 115.14 29.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.343 175.622 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.5 mtpm? -87.7 -61.19 1.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -176.474 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.18 127.59 26.57 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 -178.603 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.414 ' HA ' HG21 ' A' ' 68' ' ' VAL . . . -65.38 -26.33 67.96 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.439 1.087 . . . . 0.0 109.245 179.027 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.1 -159.09 46.88 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.493 1.12 . . . . 0.0 111.082 -179.036 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.47 37.19 0.9 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -177.554 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -154.01 57.98 0.72 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.575 1.172 . . . . 0.0 109.342 -179.11 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 ttpt -63.62 -26.36 68.64 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 1.09 . . . . 0.0 109.374 -178.406 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 51.9 t -64.5 -45.34 95.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -177.671 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.62 -42.24 71.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -177.876 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.484 ' O ' HG23 ' A' ' 72' ' ' VAL . 70.6 t -57.9 -58.94 4.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.409 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 44.6 mt -49.69 -36.67 11.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.425 1.078 . . . . 0.0 109.387 -177.131 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 43.6 mttm -65.22 -53.55 42.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 109.256 179.466 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.46 -41.96 70.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.412 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.637 HG22 HD21 ' A' ' 94' ' ' LEU . 89.8 t -60.07 -70.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.373 0 O-C-N 124.422 1.076 . . . . 0.0 109.32 -179.525 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 64.3 mtp85 -47.11 -33.26 4.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.272 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.19 -35.06 60.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.523 1.139 . . . . 0.0 111.068 -177.704 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.86 -23.52 28.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.292 -176.699 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.409 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 73.1 p -119.89 -76.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.369 -177.856 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.409 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.6 22.3 4.06 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.436 1.085 . . . . 0.0 111.019 -178.144 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 80.1 mt -68.89 153.46 43.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.572 0.807 . . . . 0.0 109.288 -179.885 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 79' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.72 145.16 24.95 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.452 1.095 . . . . 0.0 110.941 179.21 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 80' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 79' ' ' GLY . 3.8 tp -40.28 -48.4 2.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.777 . . . . 0.0 109.268 179.884 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 19.1 tptp -59.73 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 0.0 109.375 -178.866 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.2 -47.88 3.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 -177.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.32 -47.07 87.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -177.553 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 6.2 tppt? -56.1 -55.16 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.435 1.084 . . . . 0.0 109.303 -179.384 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -55.31 -48.74 73.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -177.753 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.81 -59.47 3.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 -178.55 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.1 t -58.78 -39.65 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -176.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -70.85 -14.63 62.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 -177.136 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 63.9 m -107.11 20.86 18.41 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.507 1.129 . . . . 0.0 110.044 -178.19 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.527 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -58.04 152.19 41.23 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.546 1.154 . . . . 0.0 109.235 178.796 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.527 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.03 159.41 98.02 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 121.021 -2.491 . . . . 0.0 110.938 0.301 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -154.8 145.13 22.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -178.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.33 138.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 177.361 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.637 HD21 HG22 ' A' ' 72' ' ' VAL . 11.1 mp -110.07 -31.35 7.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.176 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.4 mtpt -146.79 148.48 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.834 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 43.5 mt-10 -122.8 128.66 50.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.088 . . . . 0.0 110.335 -179.673 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.34 77.39 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 110.984 179.164 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 17.9 m -119.26 164.51 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 109.348 179.046 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.65 141.96 46.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.45 1.094 . . . . 0.0 110.009 -178.888 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 16.2 tttp -54.1 -44.38 71.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.569 1.168 . . . . 0.0 109.313 -179.499 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -55.14 -39.81 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.307 -177.128 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 55.8 m-20 -72.92 -32.45 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 -177.901 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.7 -49.3 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.24 -28.04 64.94 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.477 1.111 . . . . 0.0 110.297 -178.17 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.98 -50.89 52.97 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 -179.22 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.659 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.5 tm? -67.28 -44.47 79.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 1.077 . . . . 0.0 109.276 -178.421 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 25.3 ttpp -55.64 -50.23 70.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.393 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 13.9 mmmt -53.44 -40.38 65.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.272 -178.187 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.91 92.01 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -176.289 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.72 -45.23 90.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.521 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.0 mt-10 -64.59 -39.04 93.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 110.267 -177.889 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 -56.49 -36.45 69.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 110.384 178.724 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.1 -29.15 34.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.093 . . . . 0.0 109.331 -178.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.23 22.12 8.45 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.531 1.144 . . . . 0.0 110.982 179.433 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -90.77 167.08 12.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.786 . . . . 0.0 109.317 -179.463 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -107.08 122.35 46.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.221 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.454 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.12 161.25 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.38 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.454 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 7.5 tp10 -139.09 129.37 25.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 177.764 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 40.1 t -104.82 124.11 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 178.317 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 68.1 mttt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.965 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.45 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 68.99 59.34 0.35 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.423 1.077 . . . . 0.0 109.361 179.833 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -110.11 163.62 13.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 110.237 -179.589 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -84.69 76.46 10.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.43 1.081 . . . . 0.0 110.314 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 84.0 tttt -106.71 103.48 12.94 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.346 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 80.9 p -131.7 23.91 4.68 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.533 1.145 . . . . 0.0 110.424 179.66 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 -131.0 90.09 2.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 -179.156 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.4 m-85 -108.17 142.79 37.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.606 1.191 . . . . 0.0 111.061 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -111.34 134.79 52.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.362 1.039 . . . . 0.0 109.274 179.623 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.432 ' C ' HD12 ' A' ' 57' ' ' ILE . 48.7 t -109.67 114.21 46.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 0.0 109.368 -179.484 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.432 HD12 ' C ' ' A' ' 56' ' ' VAL . 1.7 mp -105.96 147.09 11.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.441 1.088 . . . . 0.0 109.238 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.471 ' C ' HD13 ' A' ' 58' ' ' LEU . 3.4 tm? -102.49 115.08 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 177.248 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.7 mmmt -89.05 -61.65 1.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.304 -176.843 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.71 128.17 22.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -178.704 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.91 -25.91 68.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 179.017 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.81 -154.56 45.36 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.485 1.116 . . . . 0.0 110.867 -179.208 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.03 38.7 0.97 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 -178.092 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.6 t-20 -154.53 55.65 0.69 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.903 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -26.45 67.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 -178.069 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -63.63 -62.84 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.33 -177.045 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.0 -44.07 70.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -177.886 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 48.6 t -56.18 -62.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.578 1.173 . . . . 0.0 109.294 -179.021 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 24.3 mt -48.73 -36.52 7.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.179 . . . . 0.0 109.231 -177.379 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 85.3 mttt -65.51 -52.62 51.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.276 -179.16 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.13 -44.11 78.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 -179.817 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.945 HG22 HD21 ' A' ' 94' ' ' LEU . 88.6 t -57.41 -71.39 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -48.98 -32.12 8.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -178.912 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.09 -31.62 63.96 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.49 1.119 . . . . 0.0 110.99 -177.141 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.19 -21.69 25.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.739 . . . . 0.0 109.344 -177.187 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 74.8 p -118.05 -74.56 0.6 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 0.0 110.327 -177.796 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.19 20.74 4.31 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.482 1.114 . . . . 0.0 111.038 -177.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 59.6 mt -70.02 154.03 42.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 0.72 . . . . 0.0 109.331 179.216 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.7 145.47 24.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.555 1.159 . . . . 0.0 110.982 179.361 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 6.6 tp -40.73 -48.94 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 0.785 . . . . 0.0 109.299 179.638 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -59.11 -65.36 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.167 . . . . 0.0 109.323 -179.615 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -40.58 -46.39 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 0.0 110.331 -177.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.94 -47.25 84.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -177.899 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 24.3 ttpt -56.82 -54.27 48.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.589 1.181 . . . . 0.0 109.336 -179.757 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -54.87 -48.7 72.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -178.093 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.9 tt -47.88 -59.3 3.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.542 1.151 . . . . 0.0 109.248 -179.755 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 46.9 t -58.63 -39.21 75.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -177.2 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 77.8 mt-10 -70.58 -15.37 62.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.268 -176.937 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 66.4 p -106.15 20.99 18.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 0.0 109.968 -178.457 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.8 151.5 4.26 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 0.0 109.234 178.847 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.97 159.56 97.83 Favored 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.008 -0.191 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.62 159.04 43.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -177.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.48 113.38 25.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 177.83 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.945 HD21 HG22 ' A' ' 72' ' ' VAL . 8.3 mt -82.25 -47.63 12.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 178.755 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.6 mtpt -144.8 150.38 37.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 59.9 mt-10 -133.24 124.63 27.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.399 1.062 . . . . 0.0 110.263 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 56.39 61.37 7.55 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 178.796 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 31.6 m -118.98 164.96 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 0.751 . . . . 0.0 109.259 179.044 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.6 p -59.76 142.6 52.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.0 -179.366 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -58.82 -41.91 87.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -178.766 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -58.99 -43.05 91.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -176.835 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -69.64 -40.13 76.72 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.579 1.175 . . . . 0.0 109.246 -178.16 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -60.66 -47.17 87.43 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 -178.694 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 -71.55 -30.89 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -176.13 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.61 -51.82 63.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.204 -176.901 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -68.2 -50.54 53.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.477 1.11 . . . . 0.0 109.378 -179.591 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 5.5 ttpt -46.58 -49.2 19.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 179.289 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 31.7 mttp -56.8 -40.8 76.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.589 1.18 . . . . 0.0 109.294 -176.912 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.64 -44.76 85.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.228 -177.553 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 8.4 mp -64.36 -40.13 95.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 1.181 . . . . 0.0 109.272 -178.525 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 44.1 mt-10 -65.68 -43.07 90.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 110.355 -179.876 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.7 mt-10 -56.0 -33.72 65.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 178.723 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.62 -21.89 37.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.541 1.151 . . . . 0.0 109.351 -178.07 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 96.91 57.83 1.07 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 178.577 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.53 150.02 51.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 109.296 177.859 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 42.0 tt0 -89.75 119.18 29.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.337 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 16.0 t -115.21 159.79 14.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -128.72 133.08 48.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.342 177.742 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.2 t -117.12 112.54 39.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 179.402 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.9 ptmm? . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -88.86 69.91 8.62 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 -179.731 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 75.5 mt-10 -107.92 154.46 21.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.603 1.189 . . . . 0.0 110.301 -179.807 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -108.03 116.19 31.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 110.361 179.643 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.86 61.97 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.401 1.063 . . . . 0.0 109.36 179.444 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 32.5 p -131.01 33.97 4.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.414 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 -115.47 105.13 12.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 110.24 179.816 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.7 m-85 -144.6 138.79 27.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.971 -179.814 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -107.34 134.58 50.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.636 HG11 HD12 ' A' ' 106' ' ' LEU . 78.0 t -108.24 111.64 36.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.663 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 6.6 mt -107.28 148.06 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.341 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.446 ' C ' HD13 ' A' ' 58' ' ' LEU . 3.3 tm? -104.34 113.29 26.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 177.201 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 6.9 mttp -87.85 -57.76 2.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.234 -175.728 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.38 126.51 21.2 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -177.531 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.16 -25.33 67.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 178.347 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.43 -156.71 48.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 -178.471 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.79 38.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 109.344 -178.46 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.428 ' O ' HG23 ' A' ' 68' ' ' VAL . 10.3 t-20 -152.24 55.37 0.82 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.244 -179.829 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.8 ttmm -59.75 -29.62 68.29 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.23 -178.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.2 t -64.08 -60.42 2.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -177.284 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.85 -42.66 72.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -178.329 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.428 HG23 ' O ' ' A' ' 64' ' ' ASN . 54.2 t -57.42 -60.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -178.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 39.4 mt -49.51 -36.52 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 109.226 -177.077 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 92.7 mttt -65.51 -53.81 37.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.391 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.39 -42.55 70.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.693 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.489 HG22 HD21 ' A' ' 94' ' ' LEU . 64.8 t -59.06 -70.73 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.244 -178.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 5.2 ttp180 -47.58 -33.55 6.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -178.641 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.46 -34.17 60.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.495 1.122 . . . . 0.0 110.97 -177.58 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.33 -22.65 28.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.439 0.729 . . . . 0.0 109.257 -176.481 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.6 p -118.51 -76.25 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.336 -177.543 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.63 21.33 4.34 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.392 1.057 . . . . 0.0 111.005 -178.194 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 85.2 mt -69.78 154.59 41.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 0.767 . . . . 0.0 109.331 178.597 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.23 144.24 24.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.528 1.143 . . . . 0.0 110.995 178.649 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.3 tt -40.55 -48.17 2.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 0.748 . . . . 0.0 109.255 -179.429 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -59.84 -66.39 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.39 -179.099 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 64.9 mm-40 -41.25 -47.98 3.48 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.295 -177.471 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.42 -47.14 87.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -177.52 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 70.0 tttt -56.97 -54.3 48.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.285 -179.319 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -52.92 -44.28 66.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 109.354 -178.615 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.7 tt -53.92 -54.05 44.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -177.323 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.8 t -58.65 -42.39 84.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 -177.566 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -75.62 -7.22 53.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -176.768 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 62.2 m -107.73 17.12 22.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.076 -179.812 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.533 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -55.18 150.06 23.04 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.199 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.533 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.91 156.87 99.88 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.985 -2.506 . . . . 0.0 110.978 -0.507 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -148.51 138.39 22.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.302 -178.799 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.5 127.13 31.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 177.709 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.489 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -92.5 -40.19 10.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.44 1.088 . . . . 0.0 109.31 178.176 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.96 148.73 34.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.127 . . . . 0.0 109.347 -179.888 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 70.7 mt-10 -122.58 129.39 51.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.344 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.67 77.31 0.07 OUTLIER Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.514 1.134 . . . . 0.0 111.029 179.216 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 27.5 m -124.38 168.37 17.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.435 0.727 . . . . 0.0 109.338 178.585 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.1 p -58.91 140.83 54.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 83.4 tttt -55.41 -44.09 75.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.326 -179.785 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.25 -39.13 69.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -177.185 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 62.1 m-20 -73.71 -33.56 64.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.228 -178.52 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.93 -49.61 69.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -178.476 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -69.43 -32.11 70.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 110.277 -177.633 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.42 -49.14 74.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.554 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.672 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.4 tm? -67.94 -43.74 78.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.466 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 77.1 tttt -53.73 -51.59 62.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.361 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.442 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.36 -38.29 68.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 109.25 -177.166 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 109' ' ' ALA . . . . . 0.442 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -63.8 -44.79 92.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.254 -177.579 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.65 -43.81 95.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.392 -179.874 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 -62.54 -41.25 98.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -178.263 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -55.97 -36.26 67.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.343 178.352 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.0 -30.67 39.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.369 -179.185 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.46 21.46 8.77 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.307 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -92.55 155.93 17.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.319 -179.858 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -96.22 120.91 37.35 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.353 -179.89 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.461 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.81 161.61 9.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.393 1.058 . . . . 0.0 109.283 -179.065 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.461 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 30.4 tt0 -130.4 132.84 45.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.145 . . . . 0.0 110.315 178.699 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 95.5 t -109.97 122.89 65.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.351 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.1 mttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.255 -179.634 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -158.42 89.25 0.97 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.483 1.114 . . . . 0.0 109.237 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 50.0 mt-10 -120.63 169.24 10.56 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.507 1.13 . . . . 0.0 110.325 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 12.1 mt-10 -93.74 155.09 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.364 -179.801 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -132.89 70.09 1.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 179.42 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 22.0 p -126.2 34.57 4.82 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.492 1.12 . . . . 0.0 110.433 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -132.67 88.67 2.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 1.082 . . . . 0.0 110.249 -179.437 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 55.5 m-85 -107.16 145.31 32.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.707 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -110.01 130.81 55.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.496 HG21 ' HA ' ' A' ' 103' ' ' ALA . 78.2 t -106.16 112.16 38.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -178.851 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 10.3 mt -107.19 147.75 12.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.352 178.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.431 ' HB2' HD11 ' A' ' 94' ' ' LEU . 16.3 tp -105.18 116.84 32.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.652 1.22 . . . . 0.0 109.263 177.381 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -88.26 -60.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.357 -176.603 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.04 126.05 24.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 109.238 -178.262 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.82 -26.01 66.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 178.344 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.27 -154.01 45.57 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.454 1.096 . . . . 0.0 111.033 -178.608 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.87 38.97 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 0.813 . . . . 0.0 109.313 -177.332 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 6.3 t-20 -153.77 54.96 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.37 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.523 ' NZ ' ' OE2' ' A' ' 88' ' ' GLU . 10.3 ttpt -61.63 -25.77 67.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.156 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.4 t -65.69 -62.23 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 -178.308 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.73 -43.31 72.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.323 -178.161 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 44.8 t -56.36 -60.21 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 -178.927 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 45.4 mt -50.44 -35.75 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -177.199 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 23.0 mtpp -66.61 -53.2 36.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 109.353 -179.443 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.61 -43.56 72.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 -179.1 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 63.8 t -66.59 -38.0 80.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 0.0 109.328 -179.091 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -48.77 79.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 -178.657 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -66.34 -37.68 93.01 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.132 . . . . 0.0 111.077 179.636 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -65.46 -35.51 81.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -176.535 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.427 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.4 p -118.51 -77.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.422 -177.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.427 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.76 22.95 3.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.449 1.093 . . . . 0.0 110.979 -177.891 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 36.4 mt -69.71 154.71 41.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 0.778 . . . . 0.0 109.375 178.933 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.75 144.61 26.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 179.085 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.8 tt -41.1 -47.05 3.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 0.0 109.323 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.35 -66.6 0.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -178.889 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.6 -45.25 3.29 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -178.311 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.36 -46.75 85.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -177.785 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 77.7 tttt -55.72 -55.1 36.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.536 1.147 . . . . 0.0 109.268 -179.574 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 14.6 m-20 -56.67 -48.11 78.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 -177.882 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.96 -59.43 3.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.3 t -58.95 -39.14 77.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 -176.766 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' GLU . . . . . 0.523 ' OE2' ' NZ ' ' A' ' 65' ' ' LYS . 12.4 mm-40 -70.5 -15.76 62.83 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.439 1.087 . . . . 0.0 110.28 -176.337 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 50.5 m -105.03 20.29 19.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.397 1.06 . . . . 0.0 110.001 -178.16 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.541 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -48.69 151.15 2.18 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.293 178.36 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.541 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.94 99.3 Favored 'Cis proline' 0 C--N 1.359 1.102 0 C-N-CA 121.046 -2.481 . . . . 0.0 110.993 -0.447 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.16 156.52 48.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.375 -177.802 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.39 115.14 27.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 177.066 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.431 HD11 ' HB2' ' A' ' 58' ' ' LEU . 31.2 mt -81.92 -48.34 11.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.331 -179.631 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 16.0 mtmt -144.45 152.28 40.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.516 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -133.52 125.26 28.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.273 -178.341 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.43 57.6 18.23 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.466 1.104 . . . . 0.0 110.916 178.156 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -115.26 161.84 13.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.464 0.744 . . . . 0.0 109.345 178.677 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 85.9 p -57.15 142.99 40.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.042 179.671 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.0 tmtt? -56.78 -44.01 81.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.572 1.17 . . . . 0.0 109.391 -178.915 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -55.96 -38.66 70.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -177.241 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -71.95 -41.99 67.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.293 -178.347 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 103' ' ' ALA . . . . . 0.496 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -58.75 -46.55 87.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.535 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 7.8 tm-20 -68.87 -39.8 79.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.285 -177.228 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -55.19 -49.45 71.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -176.263 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 16.4 tp -69.94 -38.23 76.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.357 -177.562 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 44.3 tttt -54.85 -50.99 67.27 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 179.882 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.49 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.33 -40.69 71.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.121 . . . . 0.0 109.401 -178.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 109' ' ' ALA . . . . . 0.49 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.52 -40.02 94.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -178.488 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.46 -44.79 95.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 179.485 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 78.6 mt-10 -69.26 -34.24 74.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 110.289 -176.434 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.9 mm-40 -58.08 -39.29 78.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 110.344 178.224 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.07 -30.48 31.29 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.426 1.079 . . . . 0.0 109.242 -178.563 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.31 59.99 0.71 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.527 1.142 . . . . 0.0 110.982 179.583 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.38 159.1 37.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 0.744 . . . . 0.0 109.341 -179.591 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.0 tt0 -98.19 121.3 39.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.558 1.161 . . . . 0.0 110.227 -179.623 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 4.1 t -109.1 165.67 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -177.363 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.9 tt0 -136.87 131.89 33.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 176.926 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 61.3 t -108.8 120.63 60.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 178.364 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.1 ttpm? . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 -179.799 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -168.63 102.71 0.41 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.6 1.188 . . . . 0.0 109.298 -179.79 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -87.2 167.24 14.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.312 -179.918 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -88.48 113.94 24.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 110.342 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.427 ' O ' ' CG ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -103.48 76.42 1.41 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 45.9 p -132.18 33.44 3.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.573 1.171 . . . . 0.0 110.339 179.819 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 69.8 mt-10 -132.43 88.29 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.293 -179.195 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 90.8 m-85 -115.82 147.97 40.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.945 179.187 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -107.58 143.28 36.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.354 179.89 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.808 HG11 HD12 ' A' ' 106' ' ' LEU . 58.6 t -112.89 112.19 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.425 1.078 . . . . 0.0 109.289 -179.767 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 4.1 mt -108.74 148.15 12.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.37 179.628 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.453 ' HB2' HD11 ' A' ' 94' ' ' LEU . 4.9 tp -107.04 117.2 33.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 177.481 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -98.59 -47.8 5.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -175.641 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.575 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -134.09 129.24 35.7 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.54 1.15 . . . . 0.0 109.359 -178.707 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -74.43 -30.66 62.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.304 179.248 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.46 -165.75 48.66 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.463 1.102 . . . . 0.0 111.038 -178.506 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.96 37.27 0.84 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 0.809 . . . . 0.0 109.332 -177.382 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -153.78 55.71 0.73 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.486 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 3.6 ttpp -64.61 -30.68 71.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 60.9 t -56.04 -51.16 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.319 -178.512 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -67.8 -35.69 79.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -176.71 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 41.7 t -58.91 -60.97 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.216 -179.595 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 31.9 mt -49.29 -36.57 9.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -178.194 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -65.03 -52.83 53.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.03 -41.4 71.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.533 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 80.1 t -61.26 -68.79 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.397 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -48.04 -33.53 8.15 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.418 1.074 . . . . 0.0 110.291 -178.927 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.33 -31.11 63.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 -176.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.96 -22.75 24.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.326 -177.011 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.3 p -120.73 -74.76 0.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 110.451 -177.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.1 22.01 4.33 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -177.806 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.56 153.87 42.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 0.799 . . . . 0.0 109.257 179.171 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.24 144.01 25.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.395 1.059 . . . . 0.0 110.973 179.37 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.56 -47.68 2.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 0.0 109.295 -179.879 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -59.5 -66.13 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.497 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -40.63 -47.83 2.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -178.173 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.74 -47.04 87.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 -177.79 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -56.39 -55.27 35.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 -179.593 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.74 -47.38 77.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -177.832 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.2 tt -49.07 -59.54 3.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 -179.464 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.8 t -58.49 -39.38 74.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.372 -177.047 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -71.64 -15.28 62.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.255 -176.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 75.5 m -104.56 20.3 18.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 0.0 110.095 -178.015 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.543 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.07 150.88 3.84 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.061 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.543 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 157.95 99.31 Favored 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 120.982 -2.507 . . . . 0.0 111.036 -0.283 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.71 159.02 43.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.101 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.76 115.39 27.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 178.701 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.453 HD11 ' HB2' ' A' ' 58' ' ' LEU . 77.5 mt -84.65 -44.54 13.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.25 178.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.1 mmmm -137.46 154.53 49.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 -178.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.9 mt-10 -132.14 124.05 28.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 110.25 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.1 70.79 0.52 Allowed Glycine 0 CA--C 1.532 1.125 0 O-C-N 124.559 1.162 . . . . 0.0 110.911 179.119 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 13.8 m -118.01 162.1 16.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.533 0.784 . . . . 0.0 109.287 178.448 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.4 p -58.07 143.09 44.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.426 1.079 . . . . 0.0 110.014 179.772 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.92 -47.86 52.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.408 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -54.91 -41.81 71.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.33 -175.869 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -69.3 -34.46 74.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.095 . . . . 0.0 109.316 -177.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.59 -48.64 71.63 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 109.337 -179.646 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.48 -27.99 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.272 -177.182 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -68.75 -51.37 42.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.808 HD12 HG11 ' A' ' 56' ' ' VAL . 2.7 tm? -64.75 -45.24 87.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.222 -179.015 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 21.1 ttpp -54.62 -48.26 72.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.756 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 47.3 mttt -54.35 -41.75 69.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -178.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -61.52 -44.87 96.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.267 -178.29 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -60.84 -43.54 98.16 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.411 1.069 . . . . 0.0 109.362 179.774 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -67.45 -36.86 82.02 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.393 1.058 . . . . 0.0 110.299 -177.041 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -57.03 -37.75 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.255 179.36 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.06 -30.82 31.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 0.0 109.304 -179.446 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.55 59.99 0.74 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.556 1.16 . . . . 0.0 110.953 179.753 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.02 166.65 17.98 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 0.745 . . . . 0.0 109.397 -179.169 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 116' ' ' GLU . . . . . 0.575 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 26.0 tt0 -103.97 120.38 40.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.449 1.093 . . . . 0.0 110.335 -179.345 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.425 HG12 ' N ' ' A' ' 118' ' ' GLU . 18.9 t -108.26 164.78 5.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 0.0 109.271 -177.643 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.425 ' N ' HG12 ' A' ' 117' ' ' VAL . 4.5 tt0 -134.32 130.72 37.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 176.235 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 92.0 t -106.95 122.74 61.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 179.208 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.9 mttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.066 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 41.59 58.52 2.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.572 1.17 . . . . 0.0 109.291 -179.57 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 8.4 mm-40 -129.99 144.74 51.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 110.347 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -112.07 123.78 50.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 110.321 -179.937 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.51 87.71 2.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.308 -179.859 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 5.9 p -112.42 -5.19 14.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.579 1.175 . . . . 0.0 110.379 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 -117.03 121.73 42.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.4 m-85 -107.16 155.61 19.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 111.034 -178.704 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -108.85 135.09 50.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.568 1.168 . . . . 0.0 109.322 178.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.498 HG11 HD12 ' A' ' 106' ' ' LEU . 88.3 t -106.8 109.61 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -178.859 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.5 mp -109.29 147.72 13.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.297 178.597 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 10.8 tp -105.97 119.12 38.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 177.319 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.1 mtmt -92.25 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.335 -177.134 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.36 129.78 31.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.581 1.175 . . . . 0.0 109.263 -178.296 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.3 -25.47 66.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 178.442 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.21 -159.13 42.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 0.0 111.055 -179.003 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.62 34.71 0.82 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 0.774 . . . . 0.0 109.311 -176.534 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -154.21 59.97 0.71 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.56 1.163 . . . . 0.0 109.38 -179.466 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.8 ttpt -63.08 -32.19 73.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.355 -176.818 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 49.1 t -64.95 -46.31 92.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.362 -176.615 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.36 -30.99 72.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 109.182 -178.652 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.6 ' O ' HG23 ' A' ' 72' ' ' VAL . 43.0 t -80.0 -34.78 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -176.599 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 18.3 mt -63.88 -46.62 93.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.408 0 O-C-N 124.402 1.063 . . . . 0.0 109.348 -176.667 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -66.05 -50.17 65.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.365 -179.551 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -41.09 69.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.135 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.6 HG23 ' O ' ' A' ' 68' ' ' VAL . 18.5 t -60.74 -70.8 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 ttp180 -46.2 -34.45 4.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.269 -178.827 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -74.69 -33.77 55.0 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.46 1.1 . . . . 0.0 110.996 -177.486 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.52 -25.12 45.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -177.6 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.9 p -112.68 -75.8 0.6 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.447 1.092 . . . . 0.0 110.457 -177.386 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.81 12.92 4.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.473 1.108 . . . . 0.0 110.903 -178.685 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.3 mt -70.18 154.91 41.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 0.767 . . . . 0.0 109.29 178.431 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 79' ' ' GLY . . . . . 0.418 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -52.59 141.14 28.13 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.476 1.11 . . . . 0.0 110.944 179.728 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 80' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.1 tp -39.02 -46.44 1.36 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.53 0.782 . . . . 0.0 109.354 -179.582 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 10.7 tptm -59.4 -68.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 109.238 -179.464 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -39.99 -47.89 2.31 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.483 1.115 . . . . 0.0 110.269 -178.58 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 83' ' ' ALA . . . . . 0.411 ' O ' HG23 ' A' ' 87' ' ' VAL . . . -60.23 -47.81 84.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 -177.106 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttt -57.06 -54.57 45.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 -179.555 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -52.11 -45.51 64.91 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -178.747 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 8.8 tt -53.36 -54.9 29.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.292 -178.54 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 87' ' ' VAL . . . . . 0.411 HG23 ' O ' ' A' ' 83' ' ' ALA . 58.7 t -58.23 -42.18 82.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 0.0 109.269 -178.452 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -75.12 -8.18 55.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.334 -176.542 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 68.4 m -106.61 19.97 19.7 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.411 1.069 . . . . 0.0 110.001 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.555 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.27 147.95 73.94 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 179.598 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.555 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.98 156.55 99.91 Favored 'Cis proline' 0 C--N 1.359 1.131 0 C-N-CA 121.069 -2.471 . . . . 0.0 110.978 0.417 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -152.4 141.95 21.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 -178.938 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -72.56 130.4 40.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.412 1.07 . . . . 0.0 109.294 177.833 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.0 mt -95.37 -41.39 9.03 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 178.457 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.3 mmmt -140.34 154.32 46.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 0.0 109.263 -179.851 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.4 mt-10 -127.77 125.46 39.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.057 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.79 78.87 0.05 OUTLIER Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.604 1.19 . . . . 0.0 111.007 179.436 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.6 m -125.32 169.12 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 0.794 . . . . 0.0 109.325 178.637 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.8 p -59.96 139.6 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.26 -44.64 61.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.428 1.08 . . . . 0.0 109.264 -179.58 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.71 -42.52 71.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.319 -176.742 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 78.7 m-20 -66.28 -37.8 86.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.547 1.155 . . . . 0.0 109.276 -178.785 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -62.19 -48.19 81.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.233 179.254 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 49.5 tt0 -67.78 -26.59 66.17 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.571 1.169 . . . . 0.0 110.268 -177.941 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -70.88 -51.47 26.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.158 . . . . 0.0 109.322 -179.659 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.606 HD13 ' C ' ' A' ' 106' ' ' LEU . 2.8 tm? -65.15 -46.45 80.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 -178.545 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 29.7 tttm -54.47 -50.36 67.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 0.0 109.357 -178.763 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 29.3 mtpt -51.94 -40.97 61.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.251 -178.618 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.72 -40.08 88.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.254 -177.042 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.25 -47.3 80.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.668 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.1 mt-10 -67.12 -36.67 82.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.171 . . . . 0.0 110.278 -176.416 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -57.91 -38.06 75.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.173 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.16 -32.16 30.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 0.0 109.319 -178.787 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.63 60.0 0.67 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 -179.722 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.02 164.85 22.34 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.533 0.784 . . . . 0.0 109.371 -178.21 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -102.79 122.56 44.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 110.285 -179.168 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.447 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.6 t -112.61 165.26 7.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 -177.796 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' HG12 ' A' ' 117' ' ' VAL . 12.7 tt0 -134.5 130.81 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.271 177.076 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 59.2 t -112.91 122.22 66.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.565 1.166 . . . . 0.0 109.206 179.409 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 33.8 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.351 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.378 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.38 81.51 6.62 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.599 1.187 . . . . 0.0 109.287 179.843 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 12.8 mm-40 -67.17 169.34 8.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.645 1.216 . . . . 0.0 110.218 -179.918 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -85.21 148.7 25.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.251 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.45 93.26 3.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.544 1.152 . . . . 0.0 109.184 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 47.4 p -137.82 16.68 2.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 110.382 -179.446 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 41.7 mt-10 -140.05 98.47 3.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 -178.2 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.1 m-85 -115.4 152.51 32.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.593 1.183 . . . . 0.0 110.958 -179.902 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -105.96 139.43 40.51 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.617 1.198 . . . . 0.0 109.269 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 99.3 t -107.07 108.94 26.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 179.14 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.66 146.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 178.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 58.4 tp -107.66 118.28 36.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 109.35 178.491 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.0 mtpm? -95.52 -54.56 3.34 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -177.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.65 123.77 17.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.185 -178.351 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.26 -26.42 67.34 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 177.692 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.94 -162.8 48.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.541 1.151 . . . . 0.0 111.009 -178.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.92 38.29 0.92 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 0.738 . . . . 0.0 109.213 -177.434 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -154.14 56.8 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.34 -179.863 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -25.8 68.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 -178.089 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 81.9 t -59.91 -65.59 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 -177.099 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.16 -40.5 70.71 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -177.265 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.1 t -56.28 -64.13 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.293 -178.591 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 22.2 mt -47.16 -36.36 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -176.936 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.1 mtmt -65.33 -53.5 42.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.35 -43.64 71.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.448 HG22 ' CD2' ' A' ' 94' ' ' LEU . 85.9 t -58.75 -72.25 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.588 1.18 . . . . 0.0 109.347 -178.862 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 70.8 ttt180 -48.17 -33.12 7.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 110.311 -178.892 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.79 -34.03 62.77 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.491 1.119 . . . . 0.0 110.955 -177.734 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.78 -22.0 29.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.768 . . . . 0.0 109.3 -176.864 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.41 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 78.1 p -118.51 -75.79 0.58 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.56 1.163 . . . . 0.0 110.455 -178.154 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.41 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.34 21.36 4.07 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.465 1.103 . . . . 0.0 110.941 -178.925 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 18.1 mt -70.08 153.89 42.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 0.745 . . . . 0.0 109.251 178.555 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 79' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.57 144.55 25.54 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.562 1.164 . . . . 0.0 111.005 179.164 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 80' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 79' ' ' GLY . 2.7 tt -40.08 -48.5 2.48 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.47 0.747 . . . . 0.0 109.397 179.882 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 48.6 tttp -59.45 -65.94 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.04 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -41.01 -47.93 3.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.596 1.185 . . . . 0.0 110.23 -177.843 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.48 -47.34 86.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -177.57 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -56.17 -53.94 51.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.465 1.103 . . . . 0.0 109.245 -179.26 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 25.6 m-20 -54.55 -47.05 73.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -177.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -48.94 -59.95 3.17 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.407 1.067 . . . . 0.0 109.293 -179.498 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 89.9 t -58.91 -39.25 77.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.231 -176.93 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 29.5 mm-40 -72.36 -14.8 61.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -176.392 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 33.7 m -103.96 20.53 18.02 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -178.031 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.524 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.83 149.4 89.81 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.204 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.524 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.99 154.58 99.77 Favored 'Cis proline' 0 C--N 1.359 1.12 0 C-N-CA 121.003 -2.499 . . . . 0.0 110.968 -1.096 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.13 148.74 20.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.58 1.175 . . . . 0.0 109.228 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -77.29 138.9 39.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.318 176.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.448 ' CD2' HG22 ' A' ' 72' ' ' VAL . 8.4 mp -110.05 -32.57 6.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 -179.133 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -145.77 148.81 33.36 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.387 1.054 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -127.51 127.36 43.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 110.319 -179.242 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 49.86 68.58 1.34 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.482 1.114 . . . . 0.0 111.003 178.111 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.0 m -113.95 161.36 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 0.723 . . . . 0.0 109.351 177.88 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 80.7 p -57.31 139.99 51.33 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 0.0 110.007 -179.065 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -55.71 -45.48 77.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.925 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.25 -39.75 70.12 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.623 1.202 . . . . 0.0 109.319 -176.643 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -73.14 -33.69 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.313 -177.333 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.07 -50.45 64.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.395 -179.024 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -71.04 -29.44 65.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -176.156 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.45 -51.43 60.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.883 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 13.1 tp -69.79 -38.51 76.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.867 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 107' ' ' LYS . . . . . 0.56 ' HA ' HD12 ' A' ' 110' ' ' LEU . 52.9 tttm -56.38 -50.27 72.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.605 1.19 . . . . 0.0 109.33 -179.393 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.05 -42.54 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 -178.747 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.46 -40.4 89.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 -179.219 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 1.113 HD13 HG21 ' A' ' 117' ' ' VAL . 7.5 mt -63.61 -40.83 97.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.608 1.193 . . . . 0.0 109.221 -178.584 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -69.43 -39.24 77.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.115 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -55.22 -34.86 64.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.251 178.861 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.94 -38.06 28.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 -178.634 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 110.73 57.28 0.49 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.561 1.163 . . . . 0.0 110.978 178.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.76 157.95 40.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 0.772 . . . . 0.0 109.257 179.177 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -103.43 118.93 37.87 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.609 1.193 . . . . 0.0 110.264 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 1.113 HG21 HD13 ' A' ' 110' ' ' LEU . 53.4 t -121.18 140.19 46.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -178.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -105.19 133.29 50.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 1.179 . . . . 0.0 110.289 179.841 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 84.7 t -105.89 126.87 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.82 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 8.8 ttpt . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 179.925 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -96.19 100.07 11.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 32.5 mt-10 -73.73 161.58 30.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.44 1.087 . . . . 0.0 110.349 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -120.61 135.26 55.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 179.842 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -125.34 74.26 1.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.594 1.183 . . . . 0.0 109.21 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 6.2 p -136.81 31.92 2.73 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.359 1.037 . . . . 0.0 110.414 -179.771 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 -127.04 84.54 2.27 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 110.21 -178.502 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 92.7 m-85 -114.26 145.51 41.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.434 1.083 . . . . 0.0 111.011 178.712 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -107.75 138.44 43.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.841 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.747 HG11 HD12 ' A' ' 106' ' ' LEU . 45.7 t -110.3 111.63 37.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.418 1.074 . . . . 0.0 109.322 -179.315 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.3 mp -107.41 145.74 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.438 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 34.0 tp -102.64 114.17 28.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 176.202 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 13.6 mmmt -91.57 -56.34 3.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.211 -176.381 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.16 126.26 24.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -178.277 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.02 -27.78 68.37 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 178.49 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.85 -162.68 47.04 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.979 -179.374 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.26 37.68 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.416 0.715 . . . . 0.0 109.313 -177.785 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -154.18 58.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.749 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 ttpt -65.2 -31.92 73.34 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.581 1.176 . . . . 0.0 109.232 -178.077 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 44.7 t -56.83 -53.3 44.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 109.379 -177.306 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.85 -36.93 84.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 39.4 t -58.28 -61.44 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.337 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 64.7 mt -47.71 -36.99 5.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -65.19 -52.2 56.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.836 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.39 -44.52 76.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.365 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 59.7 t -59.27 -74.41 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.257 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 31.3 ptt85 -49.28 -31.11 8.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.386 -178.162 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.73 -32.91 63.68 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.496 1.122 . . . . 0.0 111.004 -177.625 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.29 -21.01 27.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 0.0 109.255 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.8 p -116.97 -74.46 0.6 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 0.0 110.391 -177.873 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.57 21.51 3.61 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.0 110.968 -178.22 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 17.5 mt -70.65 155.01 41.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.487 0.757 . . . . 0.0 109.256 178.523 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.39 146.51 25.03 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.475 1.11 . . . . 0.0 110.986 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.7 tt -41.35 -49.04 3.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.561 0.801 . . . . 0.0 109.391 179.028 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 42.0 tttm -59.03 -63.9 1.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.266 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -40.55 -47.09 2.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -178.808 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.66 -46.55 89.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -177.706 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 ttpt -55.74 -55.47 31.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 22.2 m-20 -55.7 -47.41 76.85 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -178.458 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.521 HD13 ' C ' ' A' ' 86' ' ' LEU . 3.3 tm? -47.65 -60.76 2.32 Favored 'General case' 0 C--N 1.322 -0.594 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.362 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.7 t -58.81 -39.52 77.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.28 -176.401 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 20.6 mm-40 -69.77 -16.96 63.39 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.594 1.184 . . . . 0.0 110.264 -176.439 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 56.4 m -100.3 24.93 8.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.036 -177.364 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.536 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.99 145.2 85.2 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 178.662 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.536 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 157.18 99.77 Favored 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.975 -0.055 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -142.2 161.77 37.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.36 -177.594 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -95.14 116.96 29.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 178.184 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 41.7 mt -83.11 -45.62 13.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.329 177.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 13.7 mtpt -144.96 149.51 35.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 -179.4 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.1 mt-10 -123.15 129.7 51.78 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.209 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 39.92 77.5 0.07 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.414 1.071 . . . . 0.0 111.062 179.621 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.6 m -122.89 166.73 17.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 178.918 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -59.16 141.2 54.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 110.023 -179.646 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.8 tmtm? -51.34 -46.25 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 -179.574 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -55.48 -42.18 74.03 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.535 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -69.57 -36.08 75.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 -177.757 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.17 -49.96 72.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.635 1.209 . . . . 0.0 109.376 -179.218 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -68.33 -25.89 65.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.447 1.092 . . . . 0.0 110.244 -177.582 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.37 -51.08 40.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.424 1.078 . . . . 0.0 109.242 -179.389 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.747 HD12 HG11 ' A' ' 56' ' ' VAL . 2.9 tm? -64.84 -46.45 81.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.337 -179.037 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 54.8 tttp -54.69 -50.01 69.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 -178.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -53.07 -40.34 63.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -178.481 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.27 -42.75 92.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.222 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.26 -44.5 96.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.577 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -66.89 -38.55 86.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 110.322 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -56.77 -38.82 73.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.03 -32.03 30.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.348 -178.424 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.22 58.79 0.65 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.465 1.103 . . . . 0.0 111.04 179.784 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.06 161.42 29.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 13.4 tp10 -98.3 119.17 36.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 110.327 -179.27 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.45 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -111.72 161.08 10.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 -179.521 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 1.1 tm-20 -134.91 132.82 38.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.249 178.113 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 45.9 t -109.15 123.39 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 -178.599 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.587 1.179 . . . . 0.0 109.348 179.334 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -154.43 71.94 0.85 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.55 169.48 17.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 110.314 -179.633 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -84.76 138.77 32.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.336 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 1.1 pttm -115.92 62.32 0.7 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.531 1.144 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 34.5 p -127.16 35.22 4.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.357 -179.903 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 54.8 mt-10 -133.43 88.28 2.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 110.31 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -101.8 143.47 31.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 111.025 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 -110.41 122.28 47.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 109.363 -179.883 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 82.9 t -99.46 110.45 26.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.73 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 21.5 mt -106.56 147.92 11.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.354 179.716 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 9.0 tp -106.0 117.54 34.28 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.312 178.101 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 15.3 mmtt -88.75 -61.64 1.66 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 -177.024 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.93 128.12 22.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.32 -177.167 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.24 -25.47 67.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.253 178.289 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.75 -156.04 45.63 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.002 -177.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 37.76 0.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 0.786 . . . . 0.0 109.312 -178.123 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.514 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.3 t-20 -151.83 56.52 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.409 1.068 . . . . 0.0 109.266 179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -61.85 -29.79 70.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 94.4 t -62.84 -63.86 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -176.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.18 -41.71 68.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 -178.145 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.514 HG23 ' O ' ' A' ' 64' ' ' ASN . 48.8 t -55.95 -62.48 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -179.524 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 21.9 mt -48.3 -36.3 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.215 -177.036 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 57.4 mttm -65.64 -53.47 41.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.736 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.86 -44.81 74.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.574 1.171 . . . . 0.0 109.307 -179.781 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.522 HG22 HD21 ' A' ' 94' ' ' LEU . 77.0 t -57.1 -72.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 39.3 ttt-85 -47.27 -32.68 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -178.452 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.97 -34.29 62.06 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.088 . . . . 0.0 110.996 -177.65 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.8 -21.63 28.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.582 0.813 . . . . 0.0 109.31 -176.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.2 p -115.83 -75.26 0.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.428 -177.648 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 119.02 19.89 4.23 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.554 1.158 . . . . 0.0 111.015 -178.92 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 50.6 mt -70.18 153.8 42.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.622 0.837 . . . . 0.0 109.27 177.93 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.37 145.49 27.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 178.547 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.21 -49.31 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 0.813 . . . . 0.0 109.343 179.389 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 8.2 tttm -59.35 -64.69 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.083 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -41.08 -48.02 3.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.253 -178.04 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.34 -46.37 90.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.574 1.172 . . . . 0.0 109.337 -177.738 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -56.6 -54.54 44.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.246 -179.241 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -54.85 -48.01 73.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -178.134 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.55 -58.5 4.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -179.512 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.3 t -58.86 -39.47 77.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 -176.672 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.38 -16.25 62.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.326 -175.402 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 6.4 p -105.25 22.28 15.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.011 -178.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.538 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -54.56 149.28 21.86 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 178.254 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.538 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.05 99.86 Favored 'Cis proline' 0 C--N 1.359 1.099 0 C-N-CA 121.04 -2.483 . . . . 0.0 111.012 0.045 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -147.48 137.18 22.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.771 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.16 127.05 31.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 177.565 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.522 HD21 HG22 ' A' ' 72' ' ' VAL . 7.9 mt -85.85 -50.83 6.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.251 179.603 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.2 mtmt -143.77 155.17 44.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.351 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 50.3 mt-10 -134.58 126.22 28.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 -177.904 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.51 52.96 31.14 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.406 1.066 . . . . 0.0 110.997 178.143 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.9 m -110.0 159.65 9.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.311 179.155 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -60.44 143.74 52.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 1.087 . . . . 0.0 110.063 -179.785 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.11 -42.4 90.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.317 -178.705 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 95.0 m-20 -57.13 -40.38 77.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.219 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.36 -32.65 60.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 -178.642 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.2 -49.27 74.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.168 . . . . 0.0 109.343 -178.688 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -69.95 -36.08 75.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.27 -177.157 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -61.88 -48.67 79.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 109.245 -178.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.506 HD13 HD13 ' A' ' 110' ' ' LEU . 1.4 tm? -66.46 -58.34 5.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 109.309 -179.048 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 68.2 tttt -43.64 -48.06 7.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.424 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 11.3 mmmt -56.14 -41.35 75.24 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -64.17 -45.64 87.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 -176.913 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 0.506 HD13 HD13 ' A' ' 106' ' ' LEU . 7.7 mp -64.4 -39.56 94.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 39.1 mt-10 -62.28 -46.5 88.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -55.46 -33.27 63.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.237 179.096 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.99 -22.25 39.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 109.263 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 95.29 57.67 1.19 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.504 1.128 . . . . 0.0 110.981 178.574 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.39 148.24 51.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 0.76 . . . . 0.0 109.334 178.503 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 -87.32 120.09 28.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.288 -179.292 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.423 HG12 ' N ' ' A' ' 118' ' ' GLU . 98.6 t -114.39 160.84 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.333 -179.085 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.423 ' N ' HG12 ' A' ' 117' ' ' VAL . 32.4 tt0 -133.97 133.1 40.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 178.454 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 81.4 t -112.34 118.54 58.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.335 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 15.7 tttt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.292 -178.685 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.441 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 68.77 59.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.588 1.18 . . . . 0.0 109.267 179.503 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 33.5 mt-10 -136.65 162.34 33.42 Favored 'General case' 0 C--N 1.323 -0.573 0 O-C-N 124.527 1.142 . . . . 0.0 110.242 -179.772 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -85.06 117.98 24.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.355 179.684 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 22.0 mttm -125.95 92.65 3.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 24.4 p -116.51 26.88 9.56 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.558 1.161 . . . . 0.0 110.419 179.616 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 58.5 mt-10 -140.83 97.25 3.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.265 -178.795 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 67.8 m-85 -112.68 151.33 30.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.098 179.424 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -108.17 139.67 42.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.277 179.345 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 79.0 t -108.63 110.73 33.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.706 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.411 ' O ' HG13 ' A' ' 117' ' ' VAL . 11.9 mt -108.64 147.82 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.23 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 45.6 tp -106.57 118.11 35.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.437 1.086 . . . . 0.0 109.358 178.052 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -93.8 -59.27 2.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 -177.662 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.89 125.89 22.76 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.458 1.099 . . . . 0.0 109.259 -178.274 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.37 -26.1 67.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 1.092 . . . . 0.0 109.277 178.132 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 77.07 -156.32 45.42 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.493 1.121 . . . . 0.0 110.939 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.17 38.45 1.0 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 0.779 . . . . 0.0 109.317 -177.042 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.6 t-20 -153.91 55.96 0.72 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -62.87 -26.71 68.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.08 . . . . 0.0 109.331 -179.241 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -65.57 -55.75 18.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 109.199 -177.074 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -61.97 -42.6 99.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -178.163 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 21.1 t -57.68 -58.96 4.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -178.403 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 41.0 mt -49.91 -35.87 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -176.709 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 89.4 mttt -66.78 -51.91 50.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.849 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.37 -41.55 69.31 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.575 HG22 HD21 ' A' ' 94' ' ' LEU . 86.0 t -64.23 -47.27 90.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.08 . . . . 0.0 109.396 -178.632 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -38.25 85.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.43 -31.45 63.29 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.27 -30.06 48.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 0.761 . . . . 0.0 109.274 -176.326 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.428 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 58.1 p -119.17 -75.49 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.334 -179.173 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.428 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 116.24 21.69 4.75 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.442 1.089 . . . . 0.0 110.988 -178.123 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.08 155.3 40.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.594 0.82 . . . . 0.0 109.363 179.262 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 79' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.14 144.22 24.4 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.582 1.177 . . . . 0.0 111.017 179.55 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 80' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.9 tt -40.16 -47.33 2.37 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 109.308 -179.567 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 14.9 tptt -59.5 -67.49 0.37 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 -179.215 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -40.34 -48.39 2.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -178.576 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.14 -47.27 86.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.413 1.071 . . . . 0.0 109.323 -177.694 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 tptm -55.36 -54.08 48.13 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.587 1.179 . . . . 0.0 109.297 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.98 -47.7 71.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.583 1.177 . . . . 0.0 109.29 -178.829 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.32 -60.6 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.596 1.185 . . . . 0.0 109.31 -179.346 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 85.0 t -59.25 -39.75 79.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.283 -176.778 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 23.7 mm-40 -70.6 -14.88 62.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.604 1.19 . . . . 0.0 110.28 -176.255 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 59.5 p -105.22 22.17 15.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 110.052 -177.868 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.529 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -63.52 150.38 90.21 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.529 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.93 156.75 99.89 Favored 'Cis proline' 0 C--N 1.36 1.176 0 C-N-CA 121.005 -2.498 . . . . 0.0 111.045 -0.929 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.51 150.14 21.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -78.5 140.04 38.61 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.238 177.721 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.575 HD21 HG22 ' A' ' 72' ' ' VAL . 8.0 mp -107.94 -36.46 6.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.082 . . . . 0.0 109.392 179.545 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.9 mtmt -145.66 148.91 33.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.467 1.104 . . . . 0.0 109.366 179.379 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.1 mt-10 -126.15 127.64 46.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.338 -178.818 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 52.03 66.33 2.67 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 177.904 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -112.98 160.9 12.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 0.773 . . . . 0.0 109.289 178.29 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 94.2 p -57.58 140.59 50.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 110.072 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 14.7 tmtt? -54.83 -45.56 74.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.278 -178.543 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -55.3 -40.62 71.3 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.446 1.091 . . . . 0.0 109.241 -176.414 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 59.9 m-20 -72.19 -34.64 68.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.245 -177.189 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.01 -50.07 65.54 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -71.27 -28.99 64.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.426 1.079 . . . . 0.0 110.289 -175.691 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -64.8 -52.12 58.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.393 1.058 . . . . 0.0 109.256 -176.905 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.0 tp -69.64 -38.62 77.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -178.549 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 107' ' ' LYS . . . . . 0.524 ' HA ' HD12 ' A' ' 110' ' ' LEU . 35.3 tttp -56.01 -49.91 72.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -179.689 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.9 mttm -54.21 -43.68 71.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 -179.225 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.29 -40.41 90.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.148 . . . . 0.0 109.37 -179.035 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 0.923 HD13 HG21 ' A' ' 117' ' ' VAL . 7.6 mt -64.05 -42.18 97.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.442 1.089 . . . . 0.0 109.231 -177.825 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -68.63 -39.33 80.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 0.0 110.299 -179.02 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -55.81 -35.16 66.04 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.461 1.101 . . . . 0.0 110.304 178.352 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.73 -33.45 35.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.3 58.41 0.66 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.04 178.615 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.95 154.47 47.32 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.582 0.813 . . . . 0.0 109.396 178.631 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -98.85 119.61 37.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 110.291 -179.869 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.923 HG21 HD13 ' A' ' 110' ' ' LEU . 69.2 t -121.21 142.62 36.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.205 -178.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -107.98 132.96 52.97 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.555 1.16 . . . . 0.0 110.253 179.737 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 93.8 t -107.53 124.86 63.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.054 . . . . 0.0 109.312 179.303 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.7 tptt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.386 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.437 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 68.84 59.34 0.37 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.295 179.461 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -147.2 148.75 31.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 -179.688 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -95.95 117.96 31.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 62.6 tttt -111.83 108.7 18.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 32.6 p -122.88 13.64 9.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 110.401 -179.724 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 23.6 mt-10 -137.31 100.75 4.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 110.255 -178.918 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 58.9 m-85 -108.0 147.05 31.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 -179.853 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -108.3 129.68 55.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.782 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 77.1 t -104.54 110.31 30.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 -179.587 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ILE . . . . . 0.508 ' O ' HG13 ' A' ' 117' ' ' VAL . 3.0 mp -109.31 148.57 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 109.38 179.784 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 28.3 tp -106.91 120.91 43.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 178.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.7 mttm -103.51 -46.46 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.331 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' ALA . . . . . 0.556 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -133.51 136.1 44.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -84.11 -31.5 25.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.213 178.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.86 -168.45 51.06 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.031 -179.111 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -87.98 38.22 0.84 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.594 0.82 . . . . 0.0 109.248 -177.145 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.473 ' O ' HG23 ' A' ' 68' ' ' VAL . 19.1 t-20 -152.7 56.97 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.227 -179.554 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -63.0 -26.1 68.7 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.295 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.78 -51.07 76.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -178.853 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.34 -41.08 94.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 -178.757 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.473 HG23 ' O ' ' A' ' 64' ' ' ASN . 78.5 t -56.58 -60.4 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -178.843 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.7 mt -48.53 -37.12 7.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.357 -177.29 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 27.5 mtmt -66.14 -53.32 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 -179.245 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.74 -45.18 74.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.233 -178.852 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 52.6 t -60.02 -70.51 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.333 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 46.8 ttt-85 -47.09 -32.49 4.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -178.617 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.15 -34.52 64.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 111.023 -177.433 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.22 -21.3 27.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 0.759 . . . . 0.0 109.326 -177.312 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.423 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 70.5 p -116.37 -76.04 0.58 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.365 -177.808 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.423 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.75 22.03 4.09 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.409 1.068 . . . . 0.0 111.038 -178.781 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 16.1 mt -69.02 154.64 41.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 178.889 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.92 150.79 13.37 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 178.88 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 8.9 tp -44.84 -50.49 10.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 0.776 . . . . 0.0 109.321 -179.499 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -59.8 -63.03 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.14 . . . . 0.0 109.233 -179.353 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 58.1 mm-40 -42.2 -44.67 3.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 110.272 -178.372 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.62 -46.24 86.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.355 -177.421 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 75.1 tttt -57.0 -54.49 46.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.263 -179.709 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 86.5 m-20 -56.73 -46.84 81.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 -178.825 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 86' ' ' LEU . . . . . 0.505 HD13 ' C ' ' A' ' 86' ' ' LEU . 2.8 tm? -48.71 -58.55 4.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.445 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 48.7 t -59.39 -39.04 78.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.285 -177.138 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 38.4 mt-10 -71.34 -15.67 62.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -176.834 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 70.5 m -98.7 23.37 8.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 109.983 -177.596 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.547 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.15 146.23 92.53 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.348 178.466 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.547 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.07 154.21 99.48 Favored 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 121.027 -2.489 . . . . 0.0 110.933 0.18 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -153.4 141.57 20.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.489 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -73.1 132.6 43.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 178.207 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 81.9 mt -93.09 -43.3 8.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 177.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.7 mtmt -146.17 149.54 34.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.176 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.4 mt-10 -125.25 127.45 46.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 -179.207 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 53.98 63.8 4.82 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.097 . . . . 0.0 110.982 178.233 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 30.6 m -112.51 160.0 12.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.584 0.814 . . . . 0.0 109.306 178.443 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 98.2 p -57.83 141.76 48.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 179.83 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -45.56 77.71 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -178.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -54.69 -37.45 65.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.589 1.18 . . . . 0.0 109.316 -176.65 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 63.7 m-20 -76.13 -32.57 59.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.352 -177.196 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.58 -50.78 61.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -69.89 -31.99 70.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 110.225 -176.313 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -62.02 -51.14 69.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -177.506 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 14.9 tp -70.01 -38.5 75.97 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -178.855 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 107' ' ' LYS . . . . . 0.523 ' HA ' HD12 ' A' ' 110' ' ' LEU . 30.4 ttpt -55.5 -50.57 69.59 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.549 1.155 . . . . 0.0 109.248 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 84.4 mttt -54.32 -44.5 72.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 -178.656 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.35 -40.31 93.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.367 -178.908 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 1.023 HD13 HG21 ' A' ' 117' ' ' VAL . 9.2 mt -63.29 -42.41 99.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -178.066 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 13.8 mm-40 -68.24 -38.38 81.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.483 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -56.7 -36.17 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.261 178.134 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -79.43 -35.45 40.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 109.325 -178.389 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 106.76 58.0 0.61 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 178.46 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.51 164.92 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.319 178.041 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 116' ' ' GLU . . . . . 0.556 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 21.3 tt0 -110.39 118.06 35.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 0.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 1.023 HG21 HD13 ' A' ' 110' ' ' LEU . 85.3 t -121.17 138.68 50.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.603 1.189 . . . . 0.0 109.323 -178.239 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 7.8 tp10 -98.99 133.13 43.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.243 179.301 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.3 t -108.61 124.7 65.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.591 1.182 . . . . 0.0 109.261 179.707 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 14.3 mtpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.366 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 43.01 58.81 3.13 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.409 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 54.4 mt-10 -103.72 169.43 8.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.388 1.055 . . . . 0.0 110.41 179.891 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -87.6 126.47 34.96 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.554 1.159 . . . . 0.0 110.34 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 70.6 mttt -111.92 78.72 1.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.361 -179.805 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 24.1 p -130.73 32.78 4.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.395 179.836 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 24.3 mt-10 -130.39 91.93 3.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.125 . . . . 0.0 110.262 -179.414 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 -112.45 142.78 44.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 110.987 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -109.18 139.35 44.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.24 -179.002 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 61.5 t -114.29 113.58 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.233 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.9 mp -108.45 146.85 13.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.568 1.168 . . . . 0.0 109.303 -179.401 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.516 ' C ' HD13 ' A' ' 58' ' ' LEU . 3.4 tm? -104.18 116.77 32.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 177.373 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 12.5 mtmt -98.24 -54.27 3.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 109.24 -177.214 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.59 122.63 16.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 109.225 -178.376 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.98 -26.27 68.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.298 178.466 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.89 -156.97 46.57 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.496 1.123 . . . . 0.0 110.97 -179.675 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.83 39.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 0.72 . . . . 0.0 109.352 -177.79 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.403 ' O ' HG23 ' A' ' 68' ' ' VAL . 5.0 t-20 -153.57 57.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.779 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 21.2 tttm -62.15 -27.93 69.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -177.931 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.7 t -63.46 -63.04 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.443 1.089 . . . . 0.0 109.333 -177.176 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -53.52 -42.05 67.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 -178.128 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.447 ' O ' HG23 ' A' ' 72' ' ' VAL . 52.4 t -57.29 -60.82 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.625 1.203 . . . . 0.0 109.281 -178.914 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 29.0 mt -50.32 -36.56 13.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.628 1.205 . . . . 0.0 109.41 -177.752 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -64.76 -53.75 42.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.126 . . . . 0.0 109.349 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.34 -42.58 70.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.227 -179.864 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.915 HG22 HD21 ' A' ' 94' ' ' LEU . 92.5 t -58.47 -72.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.57 1.169 . . . . 0.0 109.32 -179.651 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -48.11 -32.43 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 110.24 -178.44 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.16 -33.47 62.05 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.563 1.165 . . . . 0.0 111.052 -177.072 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.03 -23.01 25.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 0.756 . . . . 0.0 109.278 -176.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.8 p -116.93 -75.17 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.386 -177.617 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.03 18.82 4.97 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.549 1.156 . . . . 0.0 111.058 -178.142 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 89.2 mt -70.42 153.69 42.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.412 0.713 . . . . 0.0 109.334 178.75 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.49 143.77 30.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.417 1.073 . . . . 0.0 111.022 179.232 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -40.91 -46.36 2.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 0.776 . . . . 0.0 109.345 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.0 tptp -58.52 -66.16 0.54 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 109.244 -179.091 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -41.96 -45.59 3.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.443 1.089 . . . . 0.0 110.315 -179.08 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.06 -46.27 88.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -177.182 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.3 ttpm? -55.81 -54.46 44.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.502 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -56.57 -48.28 77.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.276 -177.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.5 tt -48.57 -59.33 3.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -178.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 88.7 t -59.3 -39.23 78.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.572 1.17 . . . . 0.0 109.219 -176.39 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -71.11 -15.91 62.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.611 1.194 . . . . 0.0 110.284 -177.212 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.4 m -104.08 21.0 17.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -178.106 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.536 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.28 150.98 4.01 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.365 178.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.536 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.7 Cg_endo -74.98 157.3 99.7 Favored 'Cis proline' 0 C--N 1.359 1.117 0 C-N-CA 121.037 -2.485 . . . . 0.0 111.008 -0.779 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.87 157.87 45.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 -179.019 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.49 113.3 25.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.55 1.156 . . . . 0.0 109.402 178.669 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.915 HD21 HG22 ' A' ' 72' ' ' VAL . 8.4 mt -83.28 -45.24 14.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.492 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.03 147.63 31.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.387 1.055 . . . . 0.0 109.362 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 -126.14 127.65 46.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.32 179.817 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.79 72.34 0.37 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.423 1.077 . . . . 0.0 110.996 179.249 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.4 m -123.13 167.83 16.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.541 0.789 . . . . 0.0 109.349 179.38 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.5 p -58.84 141.22 53.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.036 179.631 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 13.4 tmtt? -55.69 -44.33 77.26 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.134 . . . . 0.0 109.342 -179.026 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -56.19 -41.28 75.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.23 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -68.66 -37.03 79.31 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.442 1.089 . . . . 0.0 109.251 -177.31 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.86 -48.26 72.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -178.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 40.4 tt0 -71.44 -28.04 63.69 Favored 'General case' 0 C--N 1.327 -0.391 0 O-C-N 124.508 1.13 . . . . 0.0 110.363 -176.273 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.47 -52.11 55.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -177.143 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.6 tp -70.17 -40.08 74.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.263 -178.908 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 107' ' ' LYS . . . . . 0.573 ' HA ' HD12 ' A' ' 110' ' ' LEU . 70.8 tttt -53.99 -50.49 66.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -55.04 -41.98 72.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.018 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.26 -40.52 90.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.659 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 0.964 HD13 HG21 ' A' ' 117' ' ' VAL . 6.9 mt -64.32 -42.71 96.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 -177.537 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.01 -43.84 91.17 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.451 1.094 . . . . 0.0 110.365 -179.81 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -55.43 -35.33 65.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.344 179.024 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.9 -31.79 35.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -178.799 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.02 58.47 0.79 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 178.923 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.56 157.06 43.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 0.758 . . . . 0.0 109.284 178.396 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 26.3 tp10 -104.06 120.32 40.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 -178.922 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.964 HG21 HD13 ' A' ' 110' ' ' LEU . 2.1 t -120.25 153.77 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.595 1.184 . . . . 0.0 109.309 178.623 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 37.7 tt0 -119.05 132.59 56.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 178.48 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 58.2 t -105.2 127.26 60.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 178.645 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -178.874 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.378 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -84.89 79.87 9.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.255 179.89 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 19.3 mm-40 -78.44 144.18 36.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.414 1.071 . . . . 0.0 110.324 -179.887 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 1.8 mp0 -92.24 154.28 18.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.479 1.112 . . . . 0.0 110.291 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -164.51 75.25 0.29 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.574 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 12.1 p -97.2 15.89 21.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.371 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 -145.44 107.97 4.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.4 1.063 . . . . 0.0 110.321 -179.791 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 77.6 m-85 -105.36 149.56 25.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 -179.06 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -110.06 123.92 50.54 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 179.206 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 56.9 t -94.19 109.81 22.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.48 1.113 . . . . 0.0 109.384 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 20.2 mt -107.95 147.59 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.162 . . . . 0.0 109.202 -179.278 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.514 ' HB2' HD11 ' A' ' 94' ' ' LEU . 18.8 tp -108.33 121.64 45.33 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.335 176.874 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 45.5 mttm -95.04 -56.27 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -177.92 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -141.85 122.72 14.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 109.277 -178.096 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.19 -23.49 67.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.351 178.644 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.25 -156.34 48.57 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.456 1.097 . . . . 0.0 110.951 -179.337 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.66 39.2 0.97 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 0.755 . . . . 0.0 109.224 -177.039 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -154.09 54.68 0.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.602 1.189 . . . . 0.0 109.307 179.733 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.3 ttpt -60.55 -24.81 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.609 1.193 . . . . 0.0 109.378 -179.421 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.3 t -64.82 -60.51 2.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -178.812 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.32 -44.84 80.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 -178.215 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 55.8 t -55.48 -60.87 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -178.74 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -48.75 -36.47 7.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -176.908 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 42.4 mttp -65.47 -52.87 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.78 -43.96 73.29 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.43 1.081 . . . . 0.0 109.319 -179.301 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.451 HG22 HD22 ' A' ' 94' ' ' LEU . 87.5 t -59.76 -70.75 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.433 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.78 -33.02 6.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.404 1.065 . . . . 0.0 110.254 -178.471 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.41 -33.67 61.17 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.407 1.067 . . . . 0.0 110.993 -177.37 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.57 -21.52 28.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 0.761 . . . . 0.0 109.326 -176.494 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' THR . . . . . 0.405 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.5 p -118.42 -75.25 0.58 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.398 -177.758 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.405 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.04 21.32 4.19 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.575 1.172 . . . . 0.0 111.024 -178.513 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.3 mt -69.53 153.48 43.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 0.77 . . . . 0.0 109.315 178.675 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.38 145.33 27.42 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.445 1.09 . . . . 0.0 111.053 178.87 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.1 tt -41.4 -47.82 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 0.737 . . . . 0.0 109.348 179.455 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 12.7 ttpp -58.96 -65.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.328 -179.121 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.9 mm-40 -41.83 -45.29 3.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -178.485 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.2 -46.37 87.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.232 -177.529 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 41.1 tttp -55.73 -54.96 37.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.356 -179.636 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -56.05 -47.82 77.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -178.014 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 6.3 tp -48.68 -60.08 3.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.405 1.066 . . . . 0.0 109.264 -179.043 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.9 t -59.55 -38.89 77.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 -176.788 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -71.07 -15.84 62.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.405 1.066 . . . . 0.0 110.319 -175.339 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.0 p -106.14 20.3 19.18 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.987 -177.431 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.87 151.06 3.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.101 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.93 157.82 99.36 Favored 'Cis proline' 0 C--N 1.361 1.185 0 C-N-CA 121.062 -2.474 . . . . 0.0 110.991 -0.164 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.17 159.98 40.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 -177.383 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.87 116.61 28.93 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 177.302 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.514 HD11 ' HB2' ' A' ' 58' ' ' LEU . 82.6 mt -80.51 -50.24 10.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.239 179.009 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.8 mttt -142.52 156.07 45.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.413 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 61.9 mt-10 -131.73 124.78 30.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.421 1.075 . . . . 0.0 110.312 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 58.04 60.58 8.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 178.481 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 16.7 m -115.72 164.21 12.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 178.785 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 83.3 p -59.2 142.05 52.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.591 1.182 . . . . 0.0 110.015 -179.111 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? -60.78 -42.37 97.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.27 -179.045 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -56.98 -36.33 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -177.66 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -75.94 -35.93 59.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.33 -178.021 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.91 -47.62 77.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 -179.506 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 25.3 tt0 -70.57 -40.01 73.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 110.236 -176.674 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -54.91 -46.22 74.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 -177.098 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 12.3 tp -72.69 -37.68 67.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.283 -178.749 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 107' ' ' LYS . . . . . 0.48 ' HA ' HD12 ' A' ' 110' ' ' LEU . 1.0 OUTLIER -54.3 -49.12 70.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.232 -179.52 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 96.0 mttt -56.86 -48.57 77.8 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 -179.495 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.96 85.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.197 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 0.949 HD13 HG21 ' A' ' 117' ' ' VAL . 7.6 mt -63.16 -40.66 98.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -177.116 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -63.23 -44.32 95.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.532 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -56.14 -35.58 67.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.453 1.096 . . . . 0.0 110.312 179.242 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.25 -31.48 38.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.365 -179.063 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 100.76 57.2 0.88 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 178.726 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.63 161.19 31.13 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 0.772 . . . . 0.0 109.32 177.922 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -110.59 119.83 40.43 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 110.214 -179.89 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.949 HG21 HD13 ' A' ' 110' ' ' LEU . 2.1 t -121.02 149.55 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.36 178.824 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 38.5 tp10 -117.62 132.47 56.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 110.313 179.793 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 43.2 t -108.62 124.06 64.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.789 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 4.5 tptt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 179.827 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 88.5 m-85 -110.23 147.37 33.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -111.98 143.3 43.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.636 HG11 HD12 ' A' ' 106' ' ' LEU . 96.4 t -115.12 111.93 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.405 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.0 mt -107.92 148.74 11.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.818 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 44.6 tp -106.82 116.69 32.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 178.034 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 29.3 mttp -91.19 -56.09 3.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -177.396 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.15 127.17 27.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -178.161 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.69 -27.93 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 178.244 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.53 -161.84 46.88 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -178.723 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.14 38.34 0.92 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 -178.006 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . 0.493 ' O ' HG23 ' A' ' 68' ' ' VAL . 7.6 t-20 -154.56 57.6 0.69 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.542 1.151 . . . . 0.0 109.353 -179.802 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.7 ttmt -62.83 -29.41 70.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.249 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 48.0 t -63.69 -44.82 98.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -177.105 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.5 -39.07 74.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.319 -178.933 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.493 HG23 ' O ' ' A' ' 64' ' ' ASN . 79.2 t -59.43 -58.99 4.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.434 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -50.26 -36.25 12.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.171 . . . . 0.0 109.302 -177.45 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -65.38 -53.68 39.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.333 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.47 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.385 -179.869 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.709 HG22 HD21 ' A' ' 94' ' ' LEU . 78.7 t -59.3 -68.62 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.457 1.098 . . . . 0.0 109.371 -179.152 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.5 ttt85 -47.0 -33.86 5.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.28 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.77 -34.58 59.3 Favored Glycine 0 CA--C 1.528 0.906 0 O-C-N 124.539 1.15 . . . . 0.0 111.004 -177.131 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.76 -24.22 26.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 0.748 . . . . 0.0 109.334 -176.089 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.412 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 76.5 p -120.98 -76.42 0.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.408 -178.002 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.412 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.41 21.82 4.27 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 -177.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 67.7 mt -69.09 153.81 43.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 0.777 . . . . 0.0 109.393 179.873 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.45 145.09 23.95 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.504 1.128 . . . . 0.0 110.962 179.371 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.6 tt -41.53 -47.78 3.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 0.79 . . . . 0.0 109.33 -179.335 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.2 ttpp -59.45 -66.19 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 -178.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -40.86 -47.32 2.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.274 -178.673 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.68 -46.83 88.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 -177.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -55.88 -54.97 38.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.386 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.6 -48.0 75.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 -178.401 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 10.1 tp -49.35 -59.79 3.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.5 t -59.19 -40.09 80.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.285 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -72.52 -14.37 61.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 110.247 -176.754 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.7 m -104.85 20.77 18.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.025 -177.543 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.537 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -57.95 150.35 50.22 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 179.102 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.537 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.87 99.35 Favored 'Cis proline' 0 C--N 1.36 1.163 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.106 -0.465 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.81 146.35 20.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.251 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.98 140.38 40.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 178.547 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.709 HD21 HG22 ' A' ' 72' ' ' VAL . 8.5 mp -110.11 -33.19 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 178.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.5 mtpt -146.42 148.32 32.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.8 mt-10 -135.17 124.45 24.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.444 1.09 . . . . 0.0 110.228 -178.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 61.03 56.44 24.02 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.47 1.106 . . . . 0.0 110.951 178.053 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.1 m -112.18 159.2 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.292 179.336 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.64 142.29 45.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.993 -179.387 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -54.5 -45.01 73.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.279 -179.7 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.09 -39.59 66.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.302 -177.24 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 67.8 m-20 -73.9 -32.34 63.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.594 1.184 . . . . 0.0 109.296 -179.024 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.65 -51.93 60.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.556 1.16 . . . . 0.0 109.373 -178.017 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -68.94 -26.37 65.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.311 -177.412 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.6 -50.19 59.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.642 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.6 tm? -65.45 -44.95 85.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.578 1.174 . . . . 0.0 109.299 -179.311 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 71.8 tttt -56.46 -50.46 71.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.584 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 25.6 mtmt -53.73 -39.73 65.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 -178.055 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.72 -41.33 92.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.285 -177.577 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.39 -45.66 92.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 109.305 179.614 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 21.3 mt-10 -66.39 -37.5 85.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.258 -176.799 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -57.33 -37.73 72.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.295 178.885 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.04 -30.75 27.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 -178.878 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.78 60.19 0.69 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.332 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.77 168.95 15.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.442 0.731 . . . . 0.0 109.288 -179.712 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -107.39 121.12 43.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.041 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.467 HG12 ' N ' ' A' ' 118' ' ' GLU . 16.7 t -110.77 167.5 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -178.836 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.467 ' N ' HG12 ' A' ' 117' ' ' VAL . 6.9 tp10 -137.5 129.98 29.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 110.276 176.769 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 86.0 t -106.03 125.79 61.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.311 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.635 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.329 -0.248 . . . . 0.0 110.329 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 53.5 m-85 -104.67 155.32 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.963 -178.023 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -110.1 133.01 53.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 178.139 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.537 HG11 HD12 ' A' ' 106' ' ' LEU . 80.1 t -110.51 112.01 38.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -178.378 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -106.16 145.3 14.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 178.89 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . 0.506 ' O ' HD23 ' A' ' 58' ' ' LEU . 5.7 tt -97.14 112.67 24.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 175.736 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.64 -62.29 1.54 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.223 -176.31 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -140.98 127.31 19.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.252 -177.815 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.5 -24.63 67.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 0.0 109.33 178.272 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.48 -154.74 46.17 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.556 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.29 38.5 0.97 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.424 0.72 . . . . 0.0 109.307 -176.799 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . 0.48 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -153.96 56.52 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.383 -179.331 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.0 ttpt -63.44 -26.01 68.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.393 -177.634 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 79.1 t -65.27 -64.66 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.429 1.08 . . . . 0.0 109.276 -177.549 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.41 68.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 -178.46 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 64' ' ' ASN . 44.1 t -56.71 -58.89 3.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.428 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.1 mm -50.29 -35.89 12.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 35.0 mttt -66.0 -52.29 50.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.4 -42.03 73.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.688 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.491 HG22 HD21 ' A' ' 94' ' ' LEU . 79.1 t -60.17 -73.59 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.25 -177.521 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 15.4 ptm180 -49.74 -30.95 10.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -178.193 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.2 -33.69 61.77 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.0 111.007 -177.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.48 -22.28 26.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.379 0.693 . . . . 0.0 109.347 -177.185 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.7 p -116.55 -75.77 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 0.0 110.417 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.2 19.28 4.33 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.509 1.13 . . . . 0.0 111.03 -178.124 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.1 mt -69.04 152.49 45.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 0.0 109.282 179.396 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.89 145.6 24.66 Favored Glycine 0 CA--C 1.528 0.901 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 178.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.11 -47.87 3.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.7 ttmp? -59.34 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 -178.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 25.9 mm-40 -41.26 -46.94 3.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.404 -178.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.91 -47.03 86.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -177.737 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 20.9 ttpp -56.33 -55.2 36.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.559 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -55.47 -47.7 75.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.61 1.194 . . . . 0.0 109.213 -178.334 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -49.27 -59.67 3.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.072 . . . . 0.0 109.393 -178.342 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 52.8 t -59.35 -39.76 79.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.239 -177.223 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -72.29 -14.44 61.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 0.0 110.32 -176.049 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.5 p -107.27 19.92 19.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.123 . . . . 0.0 110.015 -177.847 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.539 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.58 151.32 7.97 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 178.917 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.539 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 159.09 98.52 Favored 'Cis proline' 0 C--N 1.361 1.19 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.008 -0.061 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.93 161.82 36.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -178.051 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.68 113.21 25.43 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.466 1.104 . . . . 0.0 109.342 178.079 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.491 HD21 HG22 ' A' ' 72' ' ' VAL . 8.3 mt -82.75 -46.21 13.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 178.055 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mtpt -145.36 148.15 33.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.364 179.421 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -124.55 127.87 48.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 110.318 -179.666 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.94 78.92 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.0 m -127.28 170.53 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.523 0.778 . . . . 0.0 109.314 179.777 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 88.1 p -60.33 140.56 57.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.937 -179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -53.69 -44.77 70.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.25 -179.67 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -54.69 -43.12 72.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -177.056 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.5 m-20 -67.65 -35.96 79.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 -178.534 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.74 -48.68 76.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.32 -178.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.1 mm-40 -68.69 -28.36 66.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.448 1.093 . . . . 0.0 110.374 -177.869 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.62 -51.12 53.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.603 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.9 tm? -65.34 -47.17 77.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.116 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 61.8 tttt -53.43 -50.06 66.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -178.611 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -53.99 -39.8 66.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -178.08 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.32 -42.35 93.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.295 -177.167 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.98 -45.28 93.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.481 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 59.0 mt-10 -64.98 -40.13 94.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 110.215 -177.113 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 53.4 mt-10 -56.99 -38.4 73.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.331 -179.558 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.61 -27.82 31.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.603 1.189 . . . . 0.0 109.29 -178.155 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.95 59.53 0.85 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.573 1.171 . . . . 0.0 111.07 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.7 164.64 22.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 0.0 109.226 -178.68 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -102.85 121.21 42.03 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -178.832 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.434 HG12 ' N ' ' A' ' 118' ' ' GLU . 42.2 t -110.97 162.87 8.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.486 1.116 . . . . 0.0 109.348 -179.511 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.434 ' N ' HG12 ' A' ' 117' ' ' VAL . 30.5 tt0 -130.6 131.06 44.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.3 177.07 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 22.0 t -118.13 113.01 40.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 178.596 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.365 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.4 m-85 -112.4 146.17 38.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.638 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -109.33 141.79 41.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.238 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.647 HG11 HD12 ' A' ' 106' ' ' LEU . 48.4 t -115.16 113.49 43.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 109.333 -179.914 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.7 mm -107.5 146.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.313 -179.772 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 11.8 tp -102.05 115.04 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.303 176.73 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -91.92 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -176.427 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.428 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -134.34 128.76 34.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -177.44 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.86 -27.87 67.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 177.499 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.42 -156.57 43.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -178.668 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.52 37.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.439 0.729 . . . . 0.0 109.292 -177.516 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -154.63 59.27 0.68 Allowed 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 -179.502 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -28.19 69.58 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -178.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 70.7 t -64.26 -63.3 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 109.292 -177.896 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.32 -36.62 66.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.46 1.1 . . . . 0.0 109.216 -177.613 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.44 ' O ' HG23 ' A' ' 72' ' ' VAL . 12.1 t -60.45 -58.5 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 -179.569 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 34.8 mt -50.8 -35.85 14.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 0.0 109.284 -178.239 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -66.06 -51.59 56.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.3 179.736 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.56 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.308 -179.789 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.618 HG22 HD21 ' A' ' 94' ' ' LEU . 69.3 t -59.17 -74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.374 1.046 . . . . 0.0 109.337 -177.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.2 ptt85 -50.64 -31.94 17.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.105 . . . . 0.0 110.248 -178.045 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.27 -29.24 66.65 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.583 1.177 . . . . 0.0 110.967 -177.225 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -89.28 -22.98 22.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 0.784 . . . . 0.0 109.266 -177.651 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.2 p -116.6 -72.65 0.68 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 110.514 -177.576 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 120.47 16.52 4.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.537 1.148 . . . . 0.0 110.982 -178.521 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 23.4 mt -70.5 153.45 42.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.207 178.663 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.49 141.16 31.78 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.471 1.107 . . . . 0.0 110.996 179.565 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.5 tt -46.16 -45.08 16.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 0.779 . . . . 0.0 109.299 -179.439 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -42.05 97.29 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -178.021 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -64.94 -42.16 94.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.142 . . . . 0.0 110.255 -178.628 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.54 -42.34 98.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 8.1 tppt? -58.36 -54.89 41.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -179.662 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -56.67 -49.43 75.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 -179.102 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.8 tp -48.26 -58.78 4.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.349 -179.297 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 58.7 t -58.82 -40.06 78.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -176.352 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -71.59 -15.12 62.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 110.288 -176.56 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.2 p -106.4 19.62 20.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.007 -177.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.534 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.21 151.66 2.39 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.158 . . . . 0.0 109.325 178.537 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.534 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.01 158.35 99.05 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 120.993 -2.503 . . . . 0.0 110.988 -0.803 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.45 156.53 48.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -178.155 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.93 113.12 25.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.618 HD21 HG22 ' A' ' 72' ' ' VAL . 7.5 mt -82.24 -46.76 13.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 109.314 179.565 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 148.62 33.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.495 1.122 . . . . 0.0 109.227 -179.345 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.7 mt-10 -124.95 128.89 49.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.448 1.093 . . . . 0.0 110.338 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.53 77.37 0.08 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.13 . . . . 0.0 111.058 179.358 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 5.3 m -125.01 168.53 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.793 . . . . 0.0 109.358 178.827 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.7 p -60.02 140.28 56.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.966 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -52.31 -44.61 65.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 -179.228 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.78 -41.77 74.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -176.622 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.8 m-20 -69.44 -36.48 76.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 -177.555 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.08 -48.88 76.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -178.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 29.0 mm-40 -69.16 -23.47 63.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 110.314 -177.554 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -72.31 -51.82 19.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 -179.296 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.654 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.3 tm? -65.74 -44.64 85.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.237 -178.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -55.25 -49.96 70.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.385 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 44.6 mttm -52.77 -40.32 63.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 -179.37 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.84 -40.33 91.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.252 -177.201 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.54 -47.08 85.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.291 179.254 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -68.13 -35.97 78.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 110.271 -176.016 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -57.63 -38.19 74.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.07 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.09 -30.53 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.35 60.07 0.71 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.075 179.394 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.73 162.5 27.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 109.263 -179.751 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . 0.428 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 3.4 tt0 -99.16 120.41 39.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.33 -178.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.45 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.3 t -111.1 165.68 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 109.212 -179.261 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' HG12 ' A' ' 117' ' ' VAL . 0.0 OUTLIER -140.17 131.8 27.2 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.097 . . . . 0.0 110.348 177.452 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 32.6 t -113.58 120.52 63.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 0.0 109.229 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 179.752 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 91.0 m-85 -113.32 144.79 42.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.591 1.182 . . . . 0.0 110.996 179.657 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -110.71 144.36 39.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.379 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.591 HG11 HD12 ' A' ' 106' ' ' LEU . 50.1 t -119.45 114.35 44.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.105 . . . . 0.0 109.332 -179.571 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -107.15 146.58 13.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.256 -179.755 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -100.37 114.58 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.445 1.091 . . . . 0.0 109.291 176.002 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.0 mmtt -91.83 -57.48 2.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.325 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.54 128.34 29.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -177.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.53 -28.27 68.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.29 178.124 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.4 -162.81 46.08 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.552 1.158 . . . . 0.0 110.982 -178.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.04 38.39 0.89 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 0.728 . . . . 0.0 109.338 -177.805 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . 0.49 ' O ' HG23 ' A' ' 68' ' ' VAL . 14.1 t-20 -154.5 58.67 0.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -28.81 70.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.094 . . . . 0.0 109.257 -178.763 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 99.3 t -63.83 -47.64 89.93 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.536 1.147 . . . . 0.0 109.325 -177.233 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.43 -37.35 77.38 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.558 1.161 . . . . 0.0 109.32 -178.558 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.49 HG23 ' O ' ' A' ' 64' ' ' ASN . 53.2 t -59.5 -59.06 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.376 -179.348 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 63.6 mt -50.57 -36.26 14.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -177.704 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 61.0 mttm -65.36 -53.85 37.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.276 179.46 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -40.05 68.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.252 -179.54 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.563 HG22 HD21 ' A' ' 94' ' ' LEU . 71.2 t -60.55 -68.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.373 -179.707 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 mtt-85 -47.4 -33.77 6.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.298 -179.621 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.08 -32.87 62.75 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 110.947 -177.211 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.4 -24.06 25.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 0.768 . . . . 0.0 109.309 -176.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.419 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.5 p -121.44 -76.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 -177.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.419 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.65 21.0 4.43 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.124 . . . . 0.0 111.06 -178.514 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 19.7 mt -69.7 153.67 43.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.776 . . . . 0.0 109.315 179.292 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.3 143.29 26.9 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.508 1.13 . . . . 0.0 110.894 179.446 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.7 tt -40.49 -45.9 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 0.757 . . . . 0.0 109.361 -179.87 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.6 tmmt? -59.3 -67.32 0.39 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.284 -179.074 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 74.6 mm-40 -41.9 -47.63 4.3 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.394 1.059 . . . . 0.0 110.237 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.29 -46.66 89.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -177.183 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 57.0 tttm -55.93 -54.56 43.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 -179.457 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 64.5 m-20 -54.18 -47.56 71.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.301 -178.326 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 12.4 tp -50.25 -58.42 5.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 -178.626 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 41.5 t -58.85 -40.35 79.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.517 1.136 . . . . 0.0 109.337 -177.723 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 27.4 mm-40 -72.98 -11.54 60.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 110.302 -175.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 55.7 m -108.33 19.64 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 0.0 109.943 -178.041 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -51.4 149.96 6.97 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.559 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.6 Cg_endo -74.96 159.3 98.2 Favored 'Cis proline' 0 C--N 1.361 1.192 0 C-N-CA 120.973 -2.511 . . . . 0.0 111.071 -0.56 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.63 160.08 40.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 -177.341 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.26 113.17 25.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.563 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -82.99 -45.92 13.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 179.02 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt -145.23 149.51 35.03 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.167 . . . . 0.0 109.317 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 -126.18 127.9 46.42 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.617 1.198 . . . . 0.0 110.233 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.91 77.16 0.08 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.536 1.148 . . . . 0.0 110.975 179.882 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 22.5 m -124.85 168.28 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 109.329 178.813 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.7 p -60.25 139.85 57.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 109.994 179.694 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -45.49 67.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.129 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.0 m-20 -56.11 -41.64 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.368 -175.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -70.3 -35.24 73.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.206 -178.174 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.3 -48.77 74.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.328 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -69.4 -24.25 63.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -177.618 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -71.35 -51.39 24.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.688 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.654 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.3 tm? -65.02 -44.59 88.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 -179.03 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.8 tttt -54.79 -50.34 68.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 109.339 -179.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -53.28 -39.5 63.97 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.539 1.15 . . . . 0.0 109.342 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.26 -42.48 93.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.399 1.062 . . . . 0.0 109.28 -176.727 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.91 -45.44 92.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 109.291 179.661 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -66.71 -37.25 84.31 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.501 1.126 . . . . 0.0 110.321 -177.182 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 32.2 mm-40 -58.18 -38.45 76.71 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.269 179.385 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.39 -31.36 33.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -178.817 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.02 58.79 0.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 0.0 110.952 179.869 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.22 166.25 18.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 109.269 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -102.33 119.63 39.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.375 -179.624 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -112.22 160.73 11.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 109.255 -179.462 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 16.8 tp10 -131.91 132.3 43.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.255 178.582 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 38.6 t -116.56 116.41 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 109.285 178.384 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.329 -0.248 . . . . 0.0 110.329 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 48.9 m-85 -107.8 143.43 36.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.572 1.17 . . . . 0.0 111.007 179.402 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -111.69 136.71 50.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.884 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.403 HG21 ' HA ' ' A' ' 103' ' ' ALA . 49.2 t -111.97 112.79 42.03 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.404 0 O-C-N 124.414 1.071 . . . . 0.0 109.228 -179.018 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 5.5 mt -108.19 148.02 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.366 179.272 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . 0.671 ' HB2' HD11 ' A' ' 94' ' ' LEU . 0.0 OUTLIER -105.29 119.17 38.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 0.0 109.302 176.586 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -91.57 -58.85 2.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 109.246 -178.101 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.68 126.82 24.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -178.419 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.99 -25.72 67.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.008 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.96 -156.49 47.54 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.467 1.104 . . . . 0.0 110.885 -179.22 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 39.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.295 -177.42 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.3 t-20 -153.13 54.77 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.335 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.1 tttt -60.26 -25.81 65.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.318 -178.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 92.0 t -65.08 -62.48 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.5 -44.75 72.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.272 -178.287 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.411 ' O ' HG23 ' A' ' 72' ' ' VAL . 45.4 t -55.91 -62.06 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -178.574 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.7 mm -48.89 -36.46 8.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.43 1.082 . . . . 0.0 109.308 -177.621 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 20.5 mtpp -65.5 -52.42 52.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . 0.44 ' HB1' HD11 ' A' ' 106' ' ' LEU . . . -55.3 -44.42 75.74 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.066 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.411 HG23 ' O ' ' A' ' 68' ' ' VAL . 68.9 t -59.46 -71.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.362 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 2.8 ttt-85 -48.81 -32.43 8.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.23 -178.29 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.23 -32.37 62.84 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -177.107 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.8 -22.05 26.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.545 0.791 . . . . 0.0 109.285 -177.077 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 81.6 p -117.93 -75.36 0.58 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 -177.833 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.15 20.92 4.65 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.459 1.1 . . . . 0.0 110.99 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 9.9 mt -69.03 153.97 42.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.287 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.82 145.12 25.47 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.592 1.183 . . . . 0.0 110.969 179.443 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 7.0 tp -40.89 -48.23 3.09 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 0.761 . . . . 0.0 109.329 179.852 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 41.4 tttm -59.36 -65.6 0.65 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 -179.139 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -40.58 -47.38 2.7 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.597 1.186 . . . . 0.0 110.264 -178.154 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.14 -47.25 85.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -178.263 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -55.57 -55.61 29.96 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 0.0 109.328 -179.747 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -55.31 -48.65 73.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.331 -177.817 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.83 -59.57 3.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.782 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.3 t -58.94 -38.96 76.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.237 -177.059 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -70.8 -14.54 62.46 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.502 1.126 . . . . 0.0 110.363 -176.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 67.8 m -105.88 21.14 17.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.971 -177.795 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.538 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.34 149.68 5.22 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.037 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.538 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 158.73 98.82 Favored 'Cis proline' 0 C--N 1.361 1.2 0 C-N-CA 120.9 -2.542 . . . . 0.0 110.935 -0.805 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.8 158.52 44.19 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 -178.214 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.38 116.71 29.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.339 178.311 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.671 HD11 ' HB2' ' A' ' 58' ' ' LEU . 42.3 mt -82.23 -47.45 12.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.371 1.044 . . . . 0.0 109.298 178.896 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -144.42 151.41 39.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 -179.119 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.5 mt-10 -133.24 124.81 28.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.08 58.22 15.2 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 110.994 178.632 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 35.7 m -117.19 163.67 14.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.51 0.771 . . . . 0.0 109.249 178.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 96.0 p -61.26 145.13 52.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 109.946 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 18.4 tttm -58.21 -40.62 82.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -178.725 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -56.5 -40.26 74.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.583 1.177 . . . . 0.0 109.361 -177.829 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 76.9 m-20 -72.45 -35.39 68.27 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.504 1.127 . . . . 0.0 109.361 -177.53 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . 0.403 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -64.56 -49.68 70.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 109.21 -179.297 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -69.41 -24.84 63.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.324 -176.261 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.99 -53.42 26.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -177.543 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.44 HD11 ' HB1' ' A' ' 71' ' ' ALA . 17.1 tp -68.48 -39.86 81.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.231 -178.667 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 3.2 tmmt? -55.46 -49.58 72.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.448 1.093 . . . . 0.0 109.244 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.3 mttt -54.27 -40.25 67.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.693 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.31 -40.56 93.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -177.627 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . 0.404 HD23 ' O ' ' A' ' 106' ' ' LEU . 0.5 OUTLIER -62.11 -45.61 92.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 109.35 179.031 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -66.42 -38.76 88.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.309 -177.006 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.8 mt-10 -57.04 -36.69 70.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 110.257 179.508 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.62 -32.97 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.42 58.95 0.64 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.297 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.35 159.93 33.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 -179.313 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -97.96 119.21 36.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.094 . . . . 0.0 110.287 -179.387 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.476 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.7 t -110.95 166.76 5.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -178.859 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.476 ' N ' HG12 ' A' ' 117' ' ' VAL . 5.2 tp10 -133.6 130.12 37.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 0.0 110.313 175.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.3 t -118.14 114.5 45.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.291 179.211 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 25.5 mt-10 . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.5 m-85 -110.9 147.84 33.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -109.16 142.16 40.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.406 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.603 HG11 HD12 ' A' ' 106' ' ' LEU . 92.5 t -115.63 113.62 43.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.585 1.178 . . . . 0.0 109.342 -179.018 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.407 HG23 ' O ' ' A' ' 92' ' ' ALA . 71.9 mt -106.79 145.02 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 179.452 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 22.0 tp -99.66 113.26 25.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 176.084 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 10.2 mmtp -89.03 -62.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 1.168 . . . . 0.0 109.316 -175.812 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -138.25 128.61 26.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -177.275 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.67 -25.11 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 178.346 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 74.61 -153.04 45.41 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.56 1.162 . . . . 0.0 111.067 -179.121 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.04 37.72 0.94 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 109.308 -177.665 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . 0.463 ' O ' HG23 ' A' ' 68' ' ' VAL . 8.4 t-20 -154.63 57.1 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.758 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -63.17 -26.93 69.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 65.2 t -65.36 -62.64 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.83 -39.91 69.06 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 -177.501 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.463 HG23 ' O ' ' A' ' 64' ' ' ASN . 45.4 t -59.07 -58.29 7.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -178.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 40.5 mt -52.13 -35.91 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -177.755 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 8.4 mttt -65.81 -54.04 32.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.807 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.7 -40.77 69.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -179.332 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.607 HG22 HD21 ' A' ' 94' ' ' LEU . 75.6 t -61.43 -68.0 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 0.0 109.354 -179.133 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 3.8 ttp-105 -49.2 -35.22 16.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.1 . . . . 0.0 110.293 -179.26 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.82 -29.31 65.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.92 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.5 -26.92 25.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 0.781 . . . . 0.0 109.26 -176.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 40.3 p -114.12 -73.43 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 110.407 -178.15 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.15 17.78 5.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.14 . . . . 0.0 111.085 -174.679 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 64.2 mt -69.56 152.8 44.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.596 0.821 . . . . 0.0 109.368 -179.304 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.03 144.08 28.33 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 178.633 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 4.3 tp -40.56 -47.49 2.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 0.748 . . . . 0.0 109.308 179.612 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 68.0 tttt -59.65 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.36 -179.596 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 -40.32 -47.54 2.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 110.219 -178.393 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.27 -47.42 86.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 -177.832 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.4 tppp? -55.73 -54.6 42.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.61 -48.24 72.43 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.555 1.159 . . . . 0.0 109.248 -178.522 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.9 tp -47.81 -60.64 2.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.348 -178.773 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.7 t -59.07 -38.88 76.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -177.221 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -69.61 -16.17 63.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 -176.922 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.7 m -106.69 20.86 18.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.979 -177.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.535 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.54 150.1 9.7 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.094 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.535 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.05 158.59 98.85 Favored 'Cis proline' 0 C--N 1.359 1.129 0 C-N-CA 121.036 -2.485 . . . . 0.0 110.93 -0.607 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . 0.407 ' O ' HG23 ' A' ' 57' ' ' ILE . . . -138.16 158.99 43.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -178.162 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.66 113.34 25.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.305 178.811 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.607 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -81.47 -47.7 12.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.094 . . . . 0.0 109.295 179.32 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.0 mtmt -144.24 150.84 38.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 179.752 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -125.4 128.52 48.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 -178.798 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.51 78.42 0.06 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.019 179.485 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 18.3 m -125.72 169.5 17.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.282 178.548 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.8 p -60.81 139.18 58.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.967 179.535 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 8.1 tttt -52.92 -44.7 67.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.28 -179.181 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -55.48 -42.28 74.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.621 1.2 . . . . 0.0 109.289 -176.633 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 84.0 m-20 -68.56 -36.61 79.0 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 -179.238 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -61.87 -48.76 79.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -25.73 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 -177.007 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.91 -51.38 33.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 1.075 . . . . 0.0 109.276 -179.159 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.644 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.7 tm? -65.05 -45.73 84.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.322 -179.163 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -55.5 -50.3 70.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.403 -178.775 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 41.3 mttt -53.11 -41.06 64.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.248 -178.524 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.04 93.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -176.293 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.49 -45.85 88.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.397 1.06 . . . . 0.0 109.368 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -66.3 -37.2 84.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.616 1.198 . . . . 0.0 110.277 -177.424 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 35.5 mm-40 -58.48 -38.3 77.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 179.538 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.63 -29.32 30.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 101.27 58.8 0.81 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 179.506 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.11 158.68 37.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 0.74 . . . . 0.0 109.311 -179.4 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -93.78 119.88 33.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.438 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.456 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -113.4 161.04 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 0.0 109.298 -179.244 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.456 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 17.2 tt0 -135.91 133.19 37.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.246 178.004 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 26.4 t -110.57 121.25 63.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.184 . . . . 0.0 109.31 179.475 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.4 tttt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.211 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.4 mt-10 . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 110.278 -0.268 . . . . 0.0 110.278 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 80.5 m-85 -111.21 143.82 41.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 110.992 179.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.8 m-20 -110.22 141.73 42.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.28 179.25 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.541 HG11 HD12 ' A' ' 106' ' ' LEU . 47.3 t -115.81 112.32 39.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.339 -179.645 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 25.9 mt -108.1 147.95 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 15.1 tp -104.43 117.16 33.5 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 176.664 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -93.8 -56.9 2.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -176.797 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.93 128.66 30.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.41 1.068 . . . . 0.0 109.317 -178.65 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -67.18 -28.88 68.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.333 178.384 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 82.52 -164.56 43.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -178.568 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.65 37.95 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 109.362 -178.217 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . 0.527 ' O ' HG23 ' A' ' 68' ' ' VAL . 21.5 t-20 -154.35 61.81 0.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.343 179.658 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.0 ttpt -63.97 -29.68 70.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.261 -177.889 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 73.4 t -63.8 -62.26 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.321 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.3 -40.13 67.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.31 -178.543 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.527 HG23 ' O ' ' A' ' 64' ' ' ASN . 42.0 t -57.9 -58.48 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.123 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 33.0 mt -51.13 -36.03 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -176.892 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 10.2 mttm -66.3 -54.15 28.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.59 -41.72 70.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.272 -179.241 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 31.5 t -60.62 -69.31 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.386 1.054 . . . . 0.0 109.333 -179.085 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 22.9 ttp180 -47.89 -33.56 7.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 110.275 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -73.75 -34.2 56.75 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.491 1.12 . . . . 0.0 111.08 -177.839 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.69 -23.43 29.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 0.731 . . . . 0.0 109.284 -176.176 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.418 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.8 p -115.88 -76.44 0.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.368 -177.732 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.418 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.71 18.08 5.34 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.482 1.114 . . . . 0.0 110.985 -177.886 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 82.4 mt -69.16 153.58 43.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.329 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.58 143.9 26.85 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.52 1.137 . . . . 0.0 111.031 178.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 79' ' ' GLY . 0.1 OUTLIER -40.49 -47.32 2.62 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.512 0.772 . . . . 0.0 109.275 -179.659 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 46.9 tttp -59.56 -66.26 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.213 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 52.8 mm-40 -41.23 -47.09 3.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.318 -177.71 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.07 -47.31 85.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.405 1.065 . . . . 0.0 109.303 -177.736 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 28.4 tptt -57.0 -55.37 35.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 -179.748 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.6 m-20 -54.45 -45.21 73.04 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -178.084 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 16.4 tp -55.08 -53.75 51.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.676 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.5 t -58.16 -41.97 82.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.379 1.049 . . . . 0.0 109.211 -177.773 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -77.52 -8.02 57.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -176.753 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 69.9 m -105.51 17.38 23.97 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.599 1.187 . . . . 0.0 110.027 -179.066 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.546 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.49 150.06 86.68 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 0.0 109.302 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.546 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.01 155.55 99.96 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.969 -2.513 . . . . 0.0 110.963 0.146 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.77 146.69 20.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.366 1.041 . . . . 0.0 109.364 -179.017 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -74.51 136.15 42.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.321 178.778 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.8 mt -99.96 -38.38 8.62 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 177.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.7 mtpp -145.86 149.25 33.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.169 . . . . 0.0 109.18 -178.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -127.84 127.2 43.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 50.09 69.21 1.12 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 178.899 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.5 m -118.91 164.41 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 178.912 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 89.8 p -59.47 139.6 56.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.964 -179.191 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 26.6 tptp -52.47 -44.84 65.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.373 -179.781 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 77.8 m-20 -55.01 -42.35 72.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 66.9 m-20 -69.68 -35.84 75.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -178.089 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.8 -48.87 75.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.367 -179.107 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 -68.63 -31.8 71.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 110.351 -177.691 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.51 -49.92 67.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.531 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.541 HD12 HG11 ' A' ' 56' ' ' VAL . 3.3 tm? -65.46 -51.68 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.277 -178.115 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.54 -49.71 35.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 -179.888 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 20.2 mttm -53.86 -39.32 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -178.758 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.44 -41.67 93.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.281 -177.821 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.13 -44.63 96.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 109.369 179.108 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 -65.33 -39.12 92.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.284 -177.45 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -56.56 -36.91 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.301 178.839 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.4 -33.16 28.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.398 1.061 . . . . 0.0 109.226 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.2 59.83 0.72 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -127.68 170.96 12.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.393 0.701 . . . . 0.0 109.291 -178.451 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -107.39 120.79 43.14 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.449 HG12 ' N ' ' A' ' 118' ' ' GLU . 84.9 t -113.6 162.28 11.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -178.041 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.449 ' N ' HG12 ' A' ' 117' ' ' VAL . 22.9 tt0 -136.04 131.47 34.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 177.775 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 83.9 t -108.85 124.7 65.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.175 -178.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 10.5 tptt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.267 179.229 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.2 mt-10 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -116.43 163.7 15.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.063 . . . . 0.0 111.035 178.841 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -103.34 141.21 36.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.605 1.191 . . . . 0.0 109.273 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.442 HG11 HD12 ' A' ' 106' ' ' LEU . 70.4 t -107.23 110.95 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 -178.676 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 74.5 mt -108.66 148.22 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.888 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . 0.41 HD13 ' C ' ' A' ' 58' ' ' LEU . 3.1 tm? -105.37 115.14 29.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.343 175.622 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.5 mtpm? -87.7 -61.19 1.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -176.474 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.18 127.59 26.57 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 -178.603 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . 0.414 ' HA ' HG21 ' A' ' 68' ' ' VAL . . . -65.38 -26.33 67.96 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.439 1.087 . . . . 0.0 109.245 179.027 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.1 -159.09 46.88 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.493 1.12 . . . . 0.0 111.082 -179.036 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.47 37.19 0.9 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -177.554 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -154.01 57.98 0.72 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.575 1.172 . . . . 0.0 109.342 -179.11 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 ttpt -63.62 -26.36 68.64 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 1.09 . . . . 0.0 109.374 -178.406 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 51.9 t -64.5 -45.34 95.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -177.671 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.62 -42.24 71.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -177.876 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.484 ' O ' HG23 ' A' ' 72' ' ' VAL . 70.6 t -57.9 -58.94 4.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.409 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 44.6 mt -49.69 -36.67 11.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.425 1.078 . . . . 0.0 109.387 -177.131 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 43.6 mttm -65.22 -53.55 42.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 109.256 179.466 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.46 -41.96 70.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.412 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.637 HG22 HD21 ' A' ' 94' ' ' LEU . 89.8 t -60.07 -70.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.373 0 O-C-N 124.422 1.076 . . . . 0.0 109.32 -179.525 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 64.3 mtp85 -47.11 -33.26 4.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.272 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.19 -35.06 60.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.523 1.139 . . . . 0.0 111.068 -177.704 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.86 -23.52 28.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.292 -176.699 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.409 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 73.1 p -119.89 -76.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.369 -177.856 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.409 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.6 22.3 4.06 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.436 1.085 . . . . 0.0 111.019 -178.144 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 80.1 mt -68.89 153.46 43.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.572 0.807 . . . . 0.0 109.288 -179.885 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.72 145.16 24.95 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.452 1.095 . . . . 0.0 110.941 179.21 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 79' ' ' GLY . 3.8 tp -40.28 -48.4 2.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.777 . . . . 0.0 109.268 179.884 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 19.1 tptp -59.73 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 0.0 109.375 -178.866 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.2 -47.88 3.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 -177.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.32 -47.07 87.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -177.553 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 6.2 tppt? -56.1 -55.16 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.435 1.084 . . . . 0.0 109.303 -179.384 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -55.31 -48.74 73.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -177.753 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.81 -59.47 3.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 -178.55 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.1 t -58.78 -39.65 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -176.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -70.85 -14.63 62.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 -177.136 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 63.9 m -107.11 20.86 18.41 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.507 1.129 . . . . 0.0 110.044 -178.19 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.527 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -58.04 152.19 41.23 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.546 1.154 . . . . 0.0 109.235 178.796 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.527 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.03 159.41 98.02 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 121.021 -2.491 . . . . 0.0 110.938 0.301 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -154.8 145.13 22.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -178.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.33 138.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 177.361 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.637 HD21 HG22 ' A' ' 72' ' ' VAL . 11.1 mp -110.07 -31.35 7.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.176 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.4 mtpt -146.79 148.48 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.834 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 43.5 mt-10 -122.8 128.66 50.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.088 . . . . 0.0 110.335 -179.673 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.34 77.39 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 110.984 179.164 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 17.9 m -119.26 164.51 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 109.348 179.046 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.65 141.96 46.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.45 1.094 . . . . 0.0 110.009 -178.888 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 16.2 tttp -54.1 -44.38 71.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.569 1.168 . . . . 0.0 109.313 -179.499 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -55.14 -39.81 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.307 -177.128 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 55.8 m-20 -72.92 -32.45 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 -177.901 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.7 -49.3 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.24 -28.04 64.94 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.477 1.111 . . . . 0.0 110.297 -178.17 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.98 -50.89 52.97 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 -179.22 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.659 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.5 tm? -67.28 -44.47 79.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 1.077 . . . . 0.0 109.276 -178.421 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 25.3 ttpp -55.64 -50.23 70.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.393 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 13.9 mmmt -53.44 -40.38 65.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.272 -178.187 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.91 92.01 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -176.289 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.72 -45.23 90.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.521 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.0 mt-10 -64.59 -39.04 93.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 110.267 -177.889 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 -56.49 -36.45 69.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 110.384 178.724 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.1 -29.15 34.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.093 . . . . 0.0 109.331 -178.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.23 22.12 8.45 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.531 1.144 . . . . 0.0 110.982 179.433 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -90.77 167.08 12.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.786 . . . . 0.0 109.317 -179.463 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -107.08 122.35 46.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.221 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.454 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.12 161.25 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.38 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.454 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 7.5 tp10 -139.09 129.37 25.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 177.764 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 40.1 t -104.82 124.11 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 178.317 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 68.1 mttt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.965 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.4 m-85 -108.17 142.79 37.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.606 1.191 . . . . 0.0 111.061 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -111.34 134.79 52.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.362 1.039 . . . . 0.0 109.274 179.623 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.432 ' C ' HD12 ' A' ' 57' ' ' ILE . 48.7 t -109.67 114.21 46.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 0.0 109.368 -179.484 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.432 HD12 ' C ' ' A' ' 56' ' ' VAL . 1.7 mp -105.96 147.09 11.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.441 1.088 . . . . 0.0 109.238 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . 0.471 HD13 ' C ' ' A' ' 58' ' ' LEU . 3.4 tm? -102.49 115.08 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 177.248 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.7 mmmt -89.05 -61.65 1.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.304 -176.843 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.71 128.17 22.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -178.704 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.91 -25.91 68.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 179.017 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.81 -154.56 45.36 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.485 1.116 . . . . 0.0 110.867 -179.208 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.03 38.7 0.97 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 -178.092 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -154.53 55.65 0.69 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.903 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -26.45 67.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 -178.069 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -63.63 -62.84 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.33 -177.045 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.0 -44.07 70.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -177.886 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 48.6 t -56.18 -62.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.578 1.173 . . . . 0.0 109.294 -179.021 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 24.3 mt -48.73 -36.52 7.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.179 . . . . 0.0 109.231 -177.379 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 85.3 mttt -65.51 -52.62 51.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.276 -179.16 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.13 -44.11 78.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 -179.817 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.945 HG22 HD21 ' A' ' 94' ' ' LEU . 88.6 t -57.41 -71.39 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -48.98 -32.12 8.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -178.912 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.09 -31.62 63.96 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.49 1.119 . . . . 0.0 110.99 -177.141 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.19 -21.69 25.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.739 . . . . 0.0 109.344 -177.187 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 74.8 p -118.05 -74.56 0.6 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 0.0 110.327 -177.796 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.19 20.74 4.31 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.482 1.114 . . . . 0.0 111.038 -177.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 59.6 mt -70.02 154.03 42.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 0.72 . . . . 0.0 109.331 179.216 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.7 145.47 24.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.555 1.159 . . . . 0.0 110.982 179.361 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 6.6 tp -40.73 -48.94 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 0.785 . . . . 0.0 109.299 179.638 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -59.11 -65.36 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.167 . . . . 0.0 109.323 -179.615 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -40.58 -46.39 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 0.0 110.331 -177.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.94 -47.25 84.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -177.899 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 24.3 ttpt -56.82 -54.27 48.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.589 1.181 . . . . 0.0 109.336 -179.757 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -54.87 -48.7 72.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -178.093 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.9 tt -47.88 -59.3 3.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.542 1.151 . . . . 0.0 109.248 -179.755 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 46.9 t -58.63 -39.21 75.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -177.2 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 77.8 mt-10 -70.58 -15.37 62.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.268 -176.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 66.4 p -106.15 20.99 18.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 0.0 109.968 -178.457 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.8 151.5 4.26 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 0.0 109.234 178.847 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.97 159.56 97.83 Favored 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.008 -0.191 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.62 159.04 43.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -177.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.48 113.38 25.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 177.83 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.945 HD21 HG22 ' A' ' 72' ' ' VAL . 8.3 mt -82.25 -47.63 12.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 178.755 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.6 mtpt -144.8 150.38 37.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 59.9 mt-10 -133.24 124.63 27.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.399 1.062 . . . . 0.0 110.263 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 56.39 61.37 7.55 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 178.796 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 31.6 m -118.98 164.96 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 0.751 . . . . 0.0 109.259 179.044 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.6 p -59.76 142.6 52.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.0 -179.366 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -58.82 -41.91 87.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -178.766 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -58.99 -43.05 91.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -176.835 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -69.64 -40.13 76.72 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.579 1.175 . . . . 0.0 109.246 -178.16 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -60.66 -47.17 87.43 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 -178.694 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 -71.55 -30.89 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -176.13 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.61 -51.82 63.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.204 -176.901 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -68.2 -50.54 53.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.477 1.11 . . . . 0.0 109.378 -179.591 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 5.5 ttpt -46.58 -49.2 19.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 179.289 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 31.7 mttp -56.8 -40.8 76.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.589 1.18 . . . . 0.0 109.294 -176.912 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.64 -44.76 85.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.228 -177.553 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 8.4 mp -64.36 -40.13 95.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 1.181 . . . . 0.0 109.272 -178.525 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 44.1 mt-10 -65.68 -43.07 90.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 110.355 -179.876 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.7 mt-10 -56.0 -33.72 65.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 178.723 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.62 -21.89 37.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.541 1.151 . . . . 0.0 109.351 -178.07 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 96.91 57.83 1.07 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 178.577 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.53 150.02 51.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 109.296 177.859 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 42.0 tt0 -89.75 119.18 29.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.337 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 16.0 t -115.21 159.79 14.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -128.72 133.08 48.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.342 177.742 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.2 t -117.12 112.54 39.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 179.402 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.9 ptmm? . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.24 -0.281 . . . . 0.0 110.24 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.7 m-85 -144.6 138.79 27.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.971 -179.814 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -107.34 134.58 50.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.636 HG11 HD12 ' A' ' 106' ' ' LEU . 78.0 t -108.24 111.64 36.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.663 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 6.6 mt -107.28 148.06 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.341 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . 0.446 HD13 ' C ' ' A' ' 58' ' ' LEU . 3.3 tm? -104.34 113.29 26.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 177.201 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 6.9 mttp -87.85 -57.76 2.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.234 -175.728 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.38 126.51 21.2 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -177.531 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.16 -25.33 67.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 178.347 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.43 -156.71 48.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 -178.471 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.79 38.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 109.344 -178.46 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . 0.428 ' O ' HG23 ' A' ' 68' ' ' VAL . 10.3 t-20 -152.24 55.37 0.82 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.244 -179.829 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.8 ttmm -59.75 -29.62 68.29 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.23 -178.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.2 t -64.08 -60.42 2.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -177.284 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.85 -42.66 72.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -178.329 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.428 HG23 ' O ' ' A' ' 64' ' ' ASN . 54.2 t -57.42 -60.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -178.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 39.4 mt -49.51 -36.52 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 109.226 -177.077 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 92.7 mttt -65.51 -53.81 37.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.391 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.39 -42.55 70.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.693 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.489 HG22 HD21 ' A' ' 94' ' ' LEU . 64.8 t -59.06 -70.73 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.244 -178.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 5.2 ttp180 -47.58 -33.55 6.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -178.641 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.46 -34.17 60.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.495 1.122 . . . . 0.0 110.97 -177.58 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.33 -22.65 28.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.439 0.729 . . . . 0.0 109.257 -176.481 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.6 p -118.51 -76.25 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.336 -177.543 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.63 21.33 4.34 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.392 1.057 . . . . 0.0 111.005 -178.194 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 85.2 mt -69.78 154.59 41.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 0.767 . . . . 0.0 109.331 178.597 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.23 144.24 24.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.528 1.143 . . . . 0.0 110.995 178.649 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.3 tt -40.55 -48.17 2.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 0.748 . . . . 0.0 109.255 -179.429 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -59.84 -66.39 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.39 -179.099 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 64.9 mm-40 -41.25 -47.98 3.48 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.295 -177.471 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.42 -47.14 87.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -177.52 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 70.0 tttt -56.97 -54.3 48.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.285 -179.319 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -52.92 -44.28 66.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 109.354 -178.615 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.7 tt -53.92 -54.05 44.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -177.323 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.8 t -58.65 -42.39 84.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 -177.566 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -75.62 -7.22 53.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -176.768 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 62.2 m -107.73 17.12 22.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.076 -179.812 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.533 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -55.18 150.06 23.04 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.199 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.533 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.91 156.87 99.88 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.985 -2.506 . . . . 0.0 110.978 -0.507 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -148.51 138.39 22.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.302 -178.799 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.5 127.13 31.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 177.709 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.489 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -92.5 -40.19 10.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.44 1.088 . . . . 0.0 109.31 178.176 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.96 148.73 34.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.127 . . . . 0.0 109.347 -179.888 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 70.7 mt-10 -122.58 129.39 51.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.344 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.67 77.31 0.07 OUTLIER Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.514 1.134 . . . . 0.0 111.029 179.216 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 27.5 m -124.38 168.37 17.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.435 0.727 . . . . 0.0 109.338 178.585 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.1 p -58.91 140.83 54.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 83.4 tttt -55.41 -44.09 75.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.326 -179.785 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.25 -39.13 69.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -177.185 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 62.1 m-20 -73.71 -33.56 64.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.228 -178.52 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.93 -49.61 69.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -178.476 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -69.43 -32.11 70.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 110.277 -177.633 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.42 -49.14 74.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.554 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.672 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.4 tm? -67.94 -43.74 78.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.466 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 77.1 tttt -53.73 -51.59 62.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.361 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.442 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.36 -38.29 68.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 109.25 -177.166 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . 0.442 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -63.8 -44.79 92.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.254 -177.579 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.65 -43.81 95.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.392 -179.874 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 -62.54 -41.25 98.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -178.263 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -55.97 -36.26 67.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.343 178.352 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.0 -30.67 39.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.369 -179.185 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.46 21.46 8.77 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.307 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -92.55 155.93 17.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.319 -179.858 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -96.22 120.91 37.35 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.353 -179.89 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.461 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.81 161.61 9.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.393 1.058 . . . . 0.0 109.283 -179.065 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.461 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 30.4 tt0 -130.4 132.84 45.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.145 . . . . 0.0 110.315 178.699 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 95.5 t -109.97 122.89 65.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.351 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.1 mttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.255 -179.634 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 55.5 m-85 -107.16 145.31 32.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.707 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -110.01 130.81 55.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.496 HG21 ' HA ' ' A' ' 103' ' ' ALA . 78.2 t -106.16 112.16 38.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -178.851 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 10.3 mt -107.19 147.75 12.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.352 178.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . 0.431 ' HB2' HD11 ' A' ' 94' ' ' LEU . 16.3 tp -105.18 116.84 32.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.652 1.22 . . . . 0.0 109.263 177.381 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -88.26 -60.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.357 -176.603 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.04 126.05 24.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 109.238 -178.262 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.82 -26.01 66.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 178.344 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.27 -154.01 45.57 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.454 1.096 . . . . 0.0 111.033 -178.608 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.87 38.97 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 0.813 . . . . 0.0 109.313 -177.332 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 6.3 t-20 -153.77 54.96 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.37 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . 0.523 ' NZ ' ' OE2' ' A' ' 88' ' ' GLU . 10.3 ttpt -61.63 -25.77 67.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.156 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.4 t -65.69 -62.23 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 -178.308 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.73 -43.31 72.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.323 -178.161 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 44.8 t -56.36 -60.21 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 -178.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 45.4 mt -50.44 -35.75 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -177.199 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 23.0 mtpp -66.61 -53.2 36.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 109.353 -179.443 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.61 -43.56 72.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 -179.1 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 63.8 t -66.59 -38.0 80.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 0.0 109.328 -179.091 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -48.77 79.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 -178.657 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -66.34 -37.68 93.01 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.132 . . . . 0.0 111.077 179.636 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -65.46 -35.51 81.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -176.535 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.427 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.4 p -118.51 -77.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.422 -177.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.427 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.76 22.95 3.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.449 1.093 . . . . 0.0 110.979 -177.891 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 36.4 mt -69.71 154.71 41.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 0.778 . . . . 0.0 109.375 178.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.75 144.61 26.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 179.085 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.8 tt -41.1 -47.05 3.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 0.0 109.323 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.35 -66.6 0.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -178.889 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.6 -45.25 3.29 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -178.311 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.36 -46.75 85.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -177.785 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 77.7 tttt -55.72 -55.1 36.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.536 1.147 . . . . 0.0 109.268 -179.574 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 14.6 m-20 -56.67 -48.11 78.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 -177.882 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.96 -59.43 3.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.3 t -58.95 -39.14 77.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 -176.766 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . 0.523 ' OE2' ' NZ ' ' A' ' 65' ' ' LYS . 12.4 mm-40 -70.5 -15.76 62.83 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.439 1.087 . . . . 0.0 110.28 -176.337 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 50.5 m -105.03 20.29 19.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.397 1.06 . . . . 0.0 110.001 -178.16 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.541 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -48.69 151.15 2.18 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.293 178.36 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.541 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.94 99.3 Favored 'Cis proline' 0 C--N 1.359 1.102 0 C-N-CA 121.046 -2.481 . . . . 0.0 110.993 -0.447 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.16 156.52 48.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.375 -177.802 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.39 115.14 27.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 177.066 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.431 HD11 ' HB2' ' A' ' 58' ' ' LEU . 31.2 mt -81.92 -48.34 11.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.331 -179.631 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 16.0 mtmt -144.45 152.28 40.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.516 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -133.52 125.26 28.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.273 -178.341 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.43 57.6 18.23 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.466 1.104 . . . . 0.0 110.916 178.156 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -115.26 161.84 13.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.464 0.744 . . . . 0.0 109.345 178.677 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 85.9 p -57.15 142.99 40.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.042 179.671 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.0 tmtt? -56.78 -44.01 81.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.572 1.17 . . . . 0.0 109.391 -178.915 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -55.96 -38.66 70.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -177.241 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -71.95 -41.99 67.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.293 -178.347 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . 0.496 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -58.75 -46.55 87.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.535 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 7.8 tm-20 -68.87 -39.8 79.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.285 -177.228 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -55.19 -49.45 71.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -176.263 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 16.4 tp -69.94 -38.23 76.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.357 -177.562 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 44.3 tttt -54.85 -50.99 67.27 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 179.882 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . 0.49 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.33 -40.69 71.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.121 . . . . 0.0 109.401 -178.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . 0.49 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.52 -40.02 94.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -178.488 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.46 -44.79 95.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 179.485 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 78.6 mt-10 -69.26 -34.24 74.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 110.289 -176.434 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.9 mm-40 -58.08 -39.29 78.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 110.344 178.224 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.07 -30.48 31.29 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.426 1.079 . . . . 0.0 109.242 -178.563 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.31 59.99 0.71 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.527 1.142 . . . . 0.0 110.982 179.583 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.38 159.1 37.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 0.744 . . . . 0.0 109.341 -179.591 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.0 tt0 -98.19 121.3 39.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.558 1.161 . . . . 0.0 110.227 -179.623 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 4.1 t -109.1 165.67 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -177.363 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.9 tt0 -136.87 131.89 33.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 176.926 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 61.3 t -108.8 120.63 60.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 178.364 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.1 ttpm? . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 -179.799 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 69.8 mt-10 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 90.8 m-85 -115.82 147.97 40.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.945 179.187 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -107.58 143.28 36.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.354 179.89 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.808 HG11 HD12 ' A' ' 106' ' ' LEU . 58.6 t -112.89 112.19 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.425 1.078 . . . . 0.0 109.289 -179.767 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 4.1 mt -108.74 148.15 12.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.37 179.628 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . 0.453 ' HB2' HD11 ' A' ' 94' ' ' LEU . 4.9 tp -107.04 117.2 33.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 177.481 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -98.59 -47.8 5.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -175.641 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.575 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -134.09 129.24 35.7 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.54 1.15 . . . . 0.0 109.359 -178.707 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -74.43 -30.66 62.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.304 179.248 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.46 -165.75 48.66 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.463 1.102 . . . . 0.0 111.038 -178.506 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.96 37.27 0.84 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 0.809 . . . . 0.0 109.332 -177.382 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -153.78 55.71 0.73 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.486 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 3.6 ttpp -64.61 -30.68 71.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 60.9 t -56.04 -51.16 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.319 -178.512 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -67.8 -35.69 79.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -176.71 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 41.7 t -58.91 -60.97 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.216 -179.595 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 31.9 mt -49.29 -36.57 9.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -178.194 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -65.03 -52.83 53.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.03 -41.4 71.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.533 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 80.1 t -61.26 -68.79 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.397 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -48.04 -33.53 8.15 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.418 1.074 . . . . 0.0 110.291 -178.927 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.33 -31.11 63.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 -176.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.96 -22.75 24.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.326 -177.011 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.3 p -120.73 -74.76 0.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 110.451 -177.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.1 22.01 4.33 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -177.806 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.56 153.87 42.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 0.799 . . . . 0.0 109.257 179.171 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.24 144.01 25.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.395 1.059 . . . . 0.0 110.973 179.37 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.56 -47.68 2.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 0.0 109.295 -179.879 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -59.5 -66.13 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.497 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -40.63 -47.83 2.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -178.173 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.74 -47.04 87.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 -177.79 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -56.39 -55.27 35.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 -179.593 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.74 -47.38 77.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -177.832 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.2 tt -49.07 -59.54 3.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 -179.464 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.8 t -58.49 -39.38 74.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.372 -177.047 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -71.64 -15.28 62.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.255 -176.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 75.5 m -104.56 20.3 18.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 0.0 110.095 -178.015 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.543 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.07 150.88 3.84 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.061 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.543 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 157.95 99.31 Favored 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 120.982 -2.507 . . . . 0.0 111.036 -0.283 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.71 159.02 43.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.101 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.76 115.39 27.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 178.701 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.453 HD11 ' HB2' ' A' ' 58' ' ' LEU . 77.5 mt -84.65 -44.54 13.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.25 178.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.1 mmmm -137.46 154.53 49.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 -178.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.9 mt-10 -132.14 124.05 28.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 110.25 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.1 70.79 0.52 Allowed Glycine 0 CA--C 1.532 1.125 0 O-C-N 124.559 1.162 . . . . 0.0 110.911 179.119 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 13.8 m -118.01 162.1 16.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.533 0.784 . . . . 0.0 109.287 178.448 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.4 p -58.07 143.09 44.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.426 1.079 . . . . 0.0 110.014 179.772 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.92 -47.86 52.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.408 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -54.91 -41.81 71.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.33 -175.869 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -69.3 -34.46 74.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.095 . . . . 0.0 109.316 -177.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.59 -48.64 71.63 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 109.337 -179.646 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.48 -27.99 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.272 -177.182 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -68.75 -51.37 42.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.808 HD12 HG11 ' A' ' 56' ' ' VAL . 2.7 tm? -64.75 -45.24 87.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.222 -179.015 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 21.1 ttpp -54.62 -48.26 72.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.756 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 47.3 mttt -54.35 -41.75 69.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -178.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -61.52 -44.87 96.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.267 -178.29 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -60.84 -43.54 98.16 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.411 1.069 . . . . 0.0 109.362 179.774 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -67.45 -36.86 82.02 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.393 1.058 . . . . 0.0 110.299 -177.041 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -57.03 -37.75 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.255 179.36 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.06 -30.82 31.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 0.0 109.304 -179.446 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.55 59.99 0.74 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.556 1.16 . . . . 0.0 110.953 179.753 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.02 166.65 17.98 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 0.745 . . . . 0.0 109.397 -179.169 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . 0.575 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 26.0 tt0 -103.97 120.38 40.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.449 1.093 . . . . 0.0 110.335 -179.345 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.425 HG12 ' N ' ' A' ' 118' ' ' GLU . 18.9 t -108.26 164.78 5.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 0.0 109.271 -177.643 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.425 ' N ' HG12 ' A' ' 117' ' ' VAL . 4.5 tt0 -134.32 130.72 37.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 176.235 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 92.0 t -106.95 122.74 61.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 179.208 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.9 mttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.066 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.319 -0.252 . . . . 0.0 110.319 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.4 m-85 -107.16 155.61 19.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 111.034 -178.704 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -108.85 135.09 50.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.568 1.168 . . . . 0.0 109.322 178.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.498 HG11 HD12 ' A' ' 106' ' ' LEU . 88.3 t -106.8 109.61 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -178.859 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.5 mp -109.29 147.72 13.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.297 178.597 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 10.8 tp -105.97 119.12 38.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 177.319 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.1 mtmt -92.25 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.335 -177.134 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.36 129.78 31.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.581 1.175 . . . . 0.0 109.263 -178.296 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.3 -25.47 66.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 178.442 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.21 -159.13 42.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 0.0 111.055 -179.003 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.62 34.71 0.82 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 0.774 . . . . 0.0 109.311 -176.534 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -154.21 59.97 0.71 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.56 1.163 . . . . 0.0 109.38 -179.466 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.8 ttpt -63.08 -32.19 73.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.355 -176.818 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 49.1 t -64.95 -46.31 92.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.362 -176.615 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.36 -30.99 72.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 109.182 -178.652 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.6 ' O ' HG23 ' A' ' 72' ' ' VAL . 43.0 t -80.0 -34.78 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -176.599 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 18.3 mt -63.88 -46.62 93.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.408 0 O-C-N 124.402 1.063 . . . . 0.0 109.348 -176.667 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -66.05 -50.17 65.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.365 -179.551 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -41.09 69.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.135 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.6 HG23 ' O ' ' A' ' 68' ' ' VAL . 18.5 t -60.74 -70.8 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 ttp180 -46.2 -34.45 4.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.269 -178.827 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -74.69 -33.77 55.0 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.46 1.1 . . . . 0.0 110.996 -177.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.52 -25.12 45.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -177.6 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.9 p -112.68 -75.8 0.6 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.447 1.092 . . . . 0.0 110.457 -177.386 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.81 12.92 4.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.473 1.108 . . . . 0.0 110.903 -178.685 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.3 mt -70.18 154.91 41.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 0.767 . . . . 0.0 109.29 178.431 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . 0.418 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -52.59 141.14 28.13 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.476 1.11 . . . . 0.0 110.944 179.728 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.1 tp -39.02 -46.44 1.36 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.53 0.782 . . . . 0.0 109.354 -179.582 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 10.7 tptm -59.4 -68.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 109.238 -179.464 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -39.99 -47.89 2.31 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.483 1.115 . . . . 0.0 110.269 -178.58 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . 0.411 ' O ' HG23 ' A' ' 87' ' ' VAL . . . -60.23 -47.81 84.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 -177.106 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttt -57.06 -54.57 45.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 -179.555 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -52.11 -45.51 64.91 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -178.747 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 8.8 tt -53.36 -54.9 29.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.292 -178.54 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . 0.411 HG23 ' O ' ' A' ' 83' ' ' ALA . 58.7 t -58.23 -42.18 82.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 0.0 109.269 -178.452 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -75.12 -8.18 55.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.334 -176.542 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 68.4 m -106.61 19.97 19.7 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.411 1.069 . . . . 0.0 110.001 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.555 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.27 147.95 73.94 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 179.598 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.555 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.98 156.55 99.91 Favored 'Cis proline' 0 C--N 1.359 1.131 0 C-N-CA 121.069 -2.471 . . . . 0.0 110.978 0.417 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -152.4 141.95 21.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 -178.938 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -72.56 130.4 40.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.412 1.07 . . . . 0.0 109.294 177.833 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.0 mt -95.37 -41.39 9.03 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 178.457 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.3 mmmt -140.34 154.32 46.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 0.0 109.263 -179.851 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.4 mt-10 -127.77 125.46 39.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.057 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.79 78.87 0.05 OUTLIER Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.604 1.19 . . . . 0.0 111.007 179.436 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.6 m -125.32 169.12 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 0.794 . . . . 0.0 109.325 178.637 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.8 p -59.96 139.6 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.26 -44.64 61.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.428 1.08 . . . . 0.0 109.264 -179.58 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.71 -42.52 71.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.319 -176.742 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 78.7 m-20 -66.28 -37.8 86.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.547 1.155 . . . . 0.0 109.276 -178.785 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -62.19 -48.19 81.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.233 179.254 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 49.5 tt0 -67.78 -26.59 66.17 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.571 1.169 . . . . 0.0 110.268 -177.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -70.88 -51.47 26.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.158 . . . . 0.0 109.322 -179.659 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.606 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.8 tm? -65.15 -46.45 80.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 -178.545 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 29.7 tttm -54.47 -50.36 67.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 0.0 109.357 -178.763 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 29.3 mtpt -51.94 -40.97 61.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.251 -178.618 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.72 -40.08 88.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.254 -177.042 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.25 -47.3 80.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.668 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.1 mt-10 -67.12 -36.67 82.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.171 . . . . 0.0 110.278 -176.416 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -57.91 -38.06 75.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.173 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.16 -32.16 30.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 0.0 109.319 -178.787 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.63 60.0 0.67 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 -179.722 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.02 164.85 22.34 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.533 0.784 . . . . 0.0 109.371 -178.21 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -102.79 122.56 44.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 110.285 -179.168 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.447 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.6 t -112.61 165.26 7.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 -177.796 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' HG12 ' A' ' 117' ' ' VAL . 12.7 tt0 -134.5 130.81 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.271 177.076 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 59.2 t -112.91 122.22 66.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.565 1.166 . . . . 0.0 109.206 179.409 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 33.8 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.351 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 41.7 mt-10 . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.1 m-85 -115.4 152.51 32.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.593 1.183 . . . . 0.0 110.958 -179.902 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -105.96 139.43 40.51 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.617 1.198 . . . . 0.0 109.269 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 99.3 t -107.07 108.94 26.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 179.14 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.66 146.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 178.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 58.4 tp -107.66 118.28 36.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 109.35 178.491 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.0 mtpm? -95.52 -54.56 3.34 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -177.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.65 123.77 17.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.185 -178.351 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.26 -26.42 67.34 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 177.692 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.94 -162.8 48.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.541 1.151 . . . . 0.0 111.009 -178.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.92 38.29 0.92 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 0.738 . . . . 0.0 109.213 -177.434 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -154.14 56.8 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.34 -179.863 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -25.8 68.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 -178.089 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 81.9 t -59.91 -65.59 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 -177.099 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.16 -40.5 70.71 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -177.265 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.1 t -56.28 -64.13 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.293 -178.591 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 22.2 mt -47.16 -36.36 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -176.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.1 mtmt -65.33 -53.5 42.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.35 -43.64 71.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.448 HG22 ' CD2' ' A' ' 94' ' ' LEU . 85.9 t -58.75 -72.25 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.588 1.18 . . . . 0.0 109.347 -178.862 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 70.8 ttt180 -48.17 -33.12 7.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 110.311 -178.892 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.79 -34.03 62.77 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.491 1.119 . . . . 0.0 110.955 -177.734 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.78 -22.0 29.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.768 . . . . 0.0 109.3 -176.864 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.41 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 78.1 p -118.51 -75.79 0.58 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.56 1.163 . . . . 0.0 110.455 -178.154 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.41 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.34 21.36 4.07 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.465 1.103 . . . . 0.0 110.941 -178.925 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 18.1 mt -70.08 153.89 42.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 0.745 . . . . 0.0 109.251 178.555 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.57 144.55 25.54 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.562 1.164 . . . . 0.0 111.005 179.164 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 79' ' ' GLY . 2.7 tt -40.08 -48.5 2.48 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.47 0.747 . . . . 0.0 109.397 179.882 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 48.6 tttp -59.45 -65.94 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.04 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -41.01 -47.93 3.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.596 1.185 . . . . 0.0 110.23 -177.843 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.48 -47.34 86.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -177.57 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -56.17 -53.94 51.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.465 1.103 . . . . 0.0 109.245 -179.26 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 25.6 m-20 -54.55 -47.05 73.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -177.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -48.94 -59.95 3.17 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.407 1.067 . . . . 0.0 109.293 -179.498 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 89.9 t -58.91 -39.25 77.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.231 -176.93 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 29.5 mm-40 -72.36 -14.8 61.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -176.392 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 33.7 m -103.96 20.53 18.02 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -178.031 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.524 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.83 149.4 89.81 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.204 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.524 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.99 154.58 99.77 Favored 'Cis proline' 0 C--N 1.359 1.12 0 C-N-CA 121.003 -2.499 . . . . 0.0 110.968 -1.096 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.13 148.74 20.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.58 1.175 . . . . 0.0 109.228 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -77.29 138.9 39.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.318 176.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.448 ' CD2' HG22 ' A' ' 72' ' ' VAL . 8.4 mp -110.05 -32.57 6.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 -179.133 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -145.77 148.81 33.36 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.387 1.054 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -127.51 127.36 43.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 110.319 -179.242 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 49.86 68.58 1.34 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.482 1.114 . . . . 0.0 111.003 178.111 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.0 m -113.95 161.36 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 0.723 . . . . 0.0 109.351 177.88 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 80.7 p -57.31 139.99 51.33 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 0.0 110.007 -179.065 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -55.71 -45.48 77.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.925 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.25 -39.75 70.12 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.623 1.202 . . . . 0.0 109.319 -176.643 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -73.14 -33.69 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.313 -177.333 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.07 -50.45 64.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.395 -179.024 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -71.04 -29.44 65.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -176.156 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.45 -51.43 60.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.883 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 13.1 tp -69.79 -38.51 76.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.867 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . 0.56 ' HA ' HD12 ' A' ' 110' ' ' LEU . 52.9 tttm -56.38 -50.27 72.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.605 1.19 . . . . 0.0 109.33 -179.393 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.05 -42.54 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 -178.747 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.46 -40.4 89.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 -179.219 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . 1.113 HD13 HG21 ' A' ' 117' ' ' VAL . 7.5 mt -63.61 -40.83 97.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.608 1.193 . . . . 0.0 109.221 -178.584 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -69.43 -39.24 77.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.115 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -55.22 -34.86 64.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.251 178.861 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.94 -38.06 28.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 -178.634 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 110.73 57.28 0.49 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.561 1.163 . . . . 0.0 110.978 178.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.76 157.95 40.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 0.772 . . . . 0.0 109.257 179.177 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -103.43 118.93 37.87 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.609 1.193 . . . . 0.0 110.264 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 1.113 HG21 HD13 ' A' ' 110' ' ' LEU . 53.4 t -121.18 140.19 46.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -178.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -105.19 133.29 50.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 1.179 . . . . 0.0 110.289 179.841 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 84.7 t -105.89 126.87 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.82 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 8.8 ttpt . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 179.925 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.21 -0.293 . . . . 0.0 110.21 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 92.7 m-85 -114.26 145.51 41.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.434 1.083 . . . . 0.0 111.011 178.712 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -107.75 138.44 43.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.841 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . 0.747 HG11 HD12 ' A' ' 106' ' ' LEU . 45.7 t -110.3 111.63 37.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.418 1.074 . . . . 0.0 109.322 -179.315 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.3 mp -107.41 145.74 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.438 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 34.0 tp -102.64 114.17 28.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 176.202 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 13.6 mmmt -91.57 -56.34 3.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.211 -176.381 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.16 126.26 24.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -178.277 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.02 -27.78 68.37 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 178.49 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.85 -162.68 47.04 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.979 -179.374 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.26 37.68 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.416 0.715 . . . . 0.0 109.313 -177.785 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -154.18 58.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.749 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 ttpt -65.2 -31.92 73.34 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.581 1.176 . . . . 0.0 109.232 -178.077 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 44.7 t -56.83 -53.3 44.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 109.379 -177.306 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.85 -36.93 84.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 39.4 t -58.28 -61.44 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.337 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 64.7 mt -47.71 -36.99 5.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -65.19 -52.2 56.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.836 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.39 -44.52 76.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.365 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 59.7 t -59.27 -74.41 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.257 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 31.3 ptt85 -49.28 -31.11 8.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.386 -178.162 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.73 -32.91 63.68 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.496 1.122 . . . . 0.0 111.004 -177.625 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.29 -21.01 27.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 0.0 109.255 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.8 p -116.97 -74.46 0.6 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 0.0 110.391 -177.873 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.57 21.51 3.61 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.0 110.968 -178.22 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 17.5 mt -70.65 155.01 41.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.487 0.757 . . . . 0.0 109.256 178.523 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.39 146.51 25.03 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.475 1.11 . . . . 0.0 110.986 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.7 tt -41.35 -49.04 3.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.561 0.801 . . . . 0.0 109.391 179.028 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 42.0 tttm -59.03 -63.9 1.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.266 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -40.55 -47.09 2.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -178.808 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.66 -46.55 89.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -177.706 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 ttpt -55.74 -55.47 31.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 22.2 m-20 -55.7 -47.41 76.85 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -178.458 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . 0.521 ' C ' HD13 ' A' ' 86' ' ' LEU . 3.3 tm? -47.65 -60.76 2.32 Favored 'General case' 0 C--N 1.322 -0.594 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.362 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.7 t -58.81 -39.52 77.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.28 -176.401 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 20.6 mm-40 -69.77 -16.96 63.39 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.594 1.184 . . . . 0.0 110.264 -176.439 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 56.4 m -100.3 24.93 8.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.036 -177.364 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.536 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.99 145.2 85.2 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 178.662 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.536 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 157.18 99.77 Favored 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.975 -0.055 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -142.2 161.77 37.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.36 -177.594 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -95.14 116.96 29.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 178.184 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 41.7 mt -83.11 -45.62 13.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.329 177.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 13.7 mtpt -144.96 149.51 35.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 -179.4 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.1 mt-10 -123.15 129.7 51.78 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.209 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 39.92 77.5 0.07 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.414 1.071 . . . . 0.0 111.062 179.621 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.6 m -122.89 166.73 17.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 178.918 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -59.16 141.2 54.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 110.023 -179.646 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.8 tmtm? -51.34 -46.25 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 -179.574 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -55.48 -42.18 74.03 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.535 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -69.57 -36.08 75.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 -177.757 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.17 -49.96 72.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.635 1.209 . . . . 0.0 109.376 -179.218 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -68.33 -25.89 65.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.447 1.092 . . . . 0.0 110.244 -177.582 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.37 -51.08 40.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.424 1.078 . . . . 0.0 109.242 -179.389 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.747 HD12 HG11 ' A' ' 56' ' ' VAL . 2.9 tm? -64.84 -46.45 81.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.337 -179.037 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 54.8 tttp -54.69 -50.01 69.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 -178.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -53.07 -40.34 63.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -178.481 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.27 -42.75 92.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.222 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.26 -44.5 96.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.577 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -66.89 -38.55 86.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 110.322 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -56.77 -38.82 73.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.03 -32.03 30.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.348 -178.424 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.22 58.79 0.65 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.465 1.103 . . . . 0.0 111.04 179.784 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.06 161.42 29.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 13.4 tp10 -98.3 119.17 36.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 110.327 -179.27 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.45 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -111.72 161.08 10.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 -179.521 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 1.1 tm-20 -134.91 132.82 38.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.249 178.113 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 45.9 t -109.15 123.39 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 -178.599 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.587 1.179 . . . . 0.0 109.348 179.334 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 54.8 mt-10 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.31 -0.256 . . . . 0.0 110.31 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -101.8 143.47 31.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 111.025 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 -110.41 122.28 47.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 109.363 -179.883 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 82.9 t -99.46 110.45 26.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.73 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 21.5 mt -106.56 147.92 11.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.354 179.716 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 9.0 tp -106.0 117.54 34.28 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.312 178.101 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 15.3 mmtt -88.75 -61.64 1.66 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 -177.024 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.93 128.12 22.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.32 -177.167 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.24 -25.47 67.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.253 178.289 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.75 -156.04 45.63 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.002 -177.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 37.76 0.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 0.786 . . . . 0.0 109.312 -178.123 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . 0.514 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -151.83 56.52 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.409 1.068 . . . . 0.0 109.266 179.928 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -61.85 -29.79 70.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 94.4 t -62.84 -63.86 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -176.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.18 -41.71 68.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 -178.145 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.514 HG23 ' O ' ' A' ' 64' ' ' ASN . 48.8 t -55.95 -62.48 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -179.524 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 21.9 mt -48.3 -36.3 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.215 -177.036 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 57.4 mttm -65.64 -53.47 41.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.736 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.86 -44.81 74.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.574 1.171 . . . . 0.0 109.307 -179.781 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.522 HG22 HD21 ' A' ' 94' ' ' LEU . 77.0 t -57.1 -72.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 39.3 ttt-85 -47.27 -32.68 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -178.452 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.97 -34.29 62.06 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.088 . . . . 0.0 110.996 -177.65 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.8 -21.63 28.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.582 0.813 . . . . 0.0 109.31 -176.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.2 p -115.83 -75.26 0.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.428 -177.648 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 119.02 19.89 4.23 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.554 1.158 . . . . 0.0 111.015 -178.92 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 50.6 mt -70.18 153.8 42.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.622 0.837 . . . . 0.0 109.27 177.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.37 145.49 27.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 178.547 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.21 -49.31 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 0.813 . . . . 0.0 109.343 179.389 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 8.2 tttm -59.35 -64.69 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.083 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -41.08 -48.02 3.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.253 -178.04 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.34 -46.37 90.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.574 1.172 . . . . 0.0 109.337 -177.738 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -56.6 -54.54 44.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.246 -179.241 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -54.85 -48.01 73.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -178.134 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.55 -58.5 4.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -179.512 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.3 t -58.86 -39.47 77.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 -176.672 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.38 -16.25 62.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.326 -175.402 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 6.4 p -105.25 22.28 15.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.011 -178.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.538 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -54.56 149.28 21.86 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 178.254 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.538 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.05 99.86 Favored 'Cis proline' 0 C--N 1.359 1.099 0 C-N-CA 121.04 -2.483 . . . . 0.0 111.012 0.045 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -147.48 137.18 22.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.771 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.16 127.05 31.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 177.565 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.522 HD21 HG22 ' A' ' 72' ' ' VAL . 7.9 mt -85.85 -50.83 6.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.251 179.603 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.2 mtmt -143.77 155.17 44.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.351 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 50.3 mt-10 -134.58 126.22 28.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 -177.904 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.51 52.96 31.14 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.406 1.066 . . . . 0.0 110.997 178.143 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.9 m -110.0 159.65 9.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.311 179.155 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -60.44 143.74 52.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 1.087 . . . . 0.0 110.063 -179.785 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.11 -42.4 90.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.317 -178.705 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 95.0 m-20 -57.13 -40.38 77.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.219 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.36 -32.65 60.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 -178.642 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.2 -49.27 74.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.168 . . . . 0.0 109.343 -178.688 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -69.95 -36.08 75.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.27 -177.157 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -61.88 -48.67 79.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 109.245 -178.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . 0.506 HD13 HD13 ' A' ' 110' ' ' LEU . 1.4 tm? -66.46 -58.34 5.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 109.309 -179.048 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 68.2 tttt -43.64 -48.06 7.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.424 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 11.3 mmmt -56.14 -41.35 75.24 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -64.17 -45.64 87.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 -176.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . 0.506 HD13 HD13 ' A' ' 106' ' ' LEU . 7.7 mp -64.4 -39.56 94.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 39.1 mt-10 -62.28 -46.5 88.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -55.46 -33.27 63.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.237 179.096 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.99 -22.25 39.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 109.263 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 95.29 57.67 1.19 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.504 1.128 . . . . 0.0 110.981 178.574 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.39 148.24 51.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 0.76 . . . . 0.0 109.334 178.503 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 -87.32 120.09 28.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.288 -179.292 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.423 HG12 ' N ' ' A' ' 118' ' ' GLU . 98.6 t -114.39 160.84 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.333 -179.085 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . 0.423 ' N ' HG12 ' A' ' 117' ' ' VAL . 32.4 tt0 -133.97 133.1 40.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 178.454 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 81.4 t -112.34 118.54 58.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.335 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 15.7 tttt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.292 -178.685 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 58.5 mt-10 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.265 -0.272 . . . . 0.0 110.265 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 67.8 m-85 -112.68 151.33 30.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.098 179.424 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -108.17 139.67 42.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.277 179.345 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 79.0 t -108.63 110.73 33.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.706 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.411 ' O ' HG13 ' A' ' 117' ' ' VAL . 11.9 mt -108.64 147.82 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.23 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 45.6 tp -106.57 118.11 35.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.437 1.086 . . . . 0.0 109.358 178.052 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -93.8 -59.27 2.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 -177.662 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.89 125.89 22.76 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.458 1.099 . . . . 0.0 109.259 -178.274 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.37 -26.1 67.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 1.092 . . . . 0.0 109.277 178.132 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 77.07 -156.32 45.42 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.493 1.121 . . . . 0.0 110.939 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.17 38.45 1.0 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 0.779 . . . . 0.0 109.317 -177.042 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.6 t-20 -153.91 55.96 0.72 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -62.87 -26.71 68.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.08 . . . . 0.0 109.331 -179.241 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -65.57 -55.75 18.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 109.199 -177.074 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -61.97 -42.6 99.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -178.163 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 21.1 t -57.68 -58.96 4.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -178.403 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 41.0 mt -49.91 -35.87 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -176.709 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 89.4 mttt -66.78 -51.91 50.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.849 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.37 -41.55 69.31 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.575 HG22 HD21 ' A' ' 94' ' ' LEU . 86.0 t -64.23 -47.27 90.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.08 . . . . 0.0 109.396 -178.632 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -38.25 85.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.43 -31.45 63.29 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.27 -30.06 48.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 0.761 . . . . 0.0 109.274 -176.326 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.428 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 58.1 p -119.17 -75.49 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.334 -179.173 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.428 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 116.24 21.69 4.75 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.442 1.089 . . . . 0.0 110.988 -178.123 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.08 155.3 40.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.594 0.82 . . . . 0.0 109.363 179.262 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.14 144.22 24.4 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.582 1.177 . . . . 0.0 111.017 179.55 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.9 tt -40.16 -47.33 2.37 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 109.308 -179.567 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 14.9 tptt -59.5 -67.49 0.37 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 -179.215 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -40.34 -48.39 2.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -178.576 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.14 -47.27 86.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.413 1.071 . . . . 0.0 109.323 -177.694 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 tptm -55.36 -54.08 48.13 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.587 1.179 . . . . 0.0 109.297 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.98 -47.7 71.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.583 1.177 . . . . 0.0 109.29 -178.829 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.32 -60.6 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.596 1.185 . . . . 0.0 109.31 -179.346 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 85.0 t -59.25 -39.75 79.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.283 -176.778 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 23.7 mm-40 -70.6 -14.88 62.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.604 1.19 . . . . 0.0 110.28 -176.255 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 59.5 p -105.22 22.17 15.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 110.052 -177.868 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.529 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -63.52 150.38 90.21 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.529 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.93 156.75 99.89 Favored 'Cis proline' 0 C--N 1.36 1.176 0 C-N-CA 121.005 -2.498 . . . . 0.0 111.045 -0.929 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.51 150.14 21.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -78.5 140.04 38.61 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.238 177.721 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.575 HD21 HG22 ' A' ' 72' ' ' VAL . 8.0 mp -107.94 -36.46 6.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.082 . . . . 0.0 109.392 179.545 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.9 mtmt -145.66 148.91 33.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.467 1.104 . . . . 0.0 109.366 179.379 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.1 mt-10 -126.15 127.64 46.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.338 -178.818 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 52.03 66.33 2.67 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 177.904 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -112.98 160.9 12.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 0.773 . . . . 0.0 109.289 178.29 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 94.2 p -57.58 140.59 50.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 110.072 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 14.7 tmtt? -54.83 -45.56 74.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.278 -178.543 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -55.3 -40.62 71.3 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.446 1.091 . . . . 0.0 109.241 -176.414 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 59.9 m-20 -72.19 -34.64 68.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.245 -177.189 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.01 -50.07 65.54 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -71.27 -28.99 64.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.426 1.079 . . . . 0.0 110.289 -175.691 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -64.8 -52.12 58.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.393 1.058 . . . . 0.0 109.256 -176.905 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.0 tp -69.64 -38.62 77.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -178.549 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . 0.524 ' HA ' HD12 ' A' ' 110' ' ' LEU . 35.3 tttp -56.01 -49.91 72.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -179.689 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.9 mttm -54.21 -43.68 71.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 -179.225 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.29 -40.41 90.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.148 . . . . 0.0 109.37 -179.035 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . 0.923 HD13 HG21 ' A' ' 117' ' ' VAL . 7.6 mt -64.05 -42.18 97.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.442 1.089 . . . . 0.0 109.231 -177.825 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -68.63 -39.33 80.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 0.0 110.299 -179.02 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -55.81 -35.16 66.04 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.461 1.101 . . . . 0.0 110.304 178.352 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.73 -33.45 35.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.3 58.41 0.66 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.04 178.615 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.95 154.47 47.32 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.582 0.813 . . . . 0.0 109.396 178.631 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -98.85 119.61 37.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 110.291 -179.869 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.923 HG21 HD13 ' A' ' 110' ' ' LEU . 69.2 t -121.21 142.62 36.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.205 -178.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -107.98 132.96 52.97 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.555 1.16 . . . . 0.0 110.253 179.737 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 93.8 t -107.53 124.86 63.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.054 . . . . 0.0 109.312 179.303 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.7 tptt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.386 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 23.6 mt-10 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 58.9 m-85 -108.0 147.05 31.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 -179.853 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -108.3 129.68 55.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.782 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 77.1 t -104.54 110.31 30.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 -179.587 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . 0.508 ' O ' HG13 ' A' ' 117' ' ' VAL . 3.0 mp -109.31 148.57 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 109.38 179.784 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 28.3 tp -106.91 120.91 43.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 178.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.7 mttm -103.51 -46.46 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.331 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . 0.556 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -133.51 136.1 44.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -84.11 -31.5 25.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.213 178.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.86 -168.45 51.06 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.031 -179.111 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -87.98 38.22 0.84 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.594 0.82 . . . . 0.0 109.248 -177.145 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . 0.473 ' O ' HG23 ' A' ' 68' ' ' VAL . 19.1 t-20 -152.7 56.97 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.227 -179.554 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -63.0 -26.1 68.7 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.295 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.78 -51.07 76.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -178.853 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.34 -41.08 94.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 -178.757 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.473 HG23 ' O ' ' A' ' 64' ' ' ASN . 78.5 t -56.58 -60.4 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -178.843 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.7 mt -48.53 -37.12 7.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.357 -177.29 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 27.5 mtmt -66.14 -53.32 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 -179.245 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.74 -45.18 74.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.233 -178.852 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 52.6 t -60.02 -70.51 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.333 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 46.8 ttt-85 -47.09 -32.49 4.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -178.617 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.15 -34.52 64.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 111.023 -177.433 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.22 -21.3 27.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 0.759 . . . . 0.0 109.326 -177.312 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.423 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 70.5 p -116.37 -76.04 0.58 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.365 -177.808 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.423 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.75 22.03 4.09 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.409 1.068 . . . . 0.0 111.038 -178.781 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 16.1 mt -69.02 154.64 41.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 178.889 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.92 150.79 13.37 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 178.88 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 8.9 tp -44.84 -50.49 10.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 0.776 . . . . 0.0 109.321 -179.499 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -59.8 -63.03 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.14 . . . . 0.0 109.233 -179.353 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 58.1 mm-40 -42.2 -44.67 3.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 110.272 -178.372 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.62 -46.24 86.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.355 -177.421 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 75.1 tttt -57.0 -54.49 46.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.263 -179.709 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 86.5 m-20 -56.73 -46.84 81.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 -178.825 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . 0.505 ' C ' HD13 ' A' ' 86' ' ' LEU . 2.8 tm? -48.71 -58.55 4.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.445 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 48.7 t -59.39 -39.04 78.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.285 -177.138 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 38.4 mt-10 -71.34 -15.67 62.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -176.834 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 70.5 m -98.7 23.37 8.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 109.983 -177.596 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.547 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.15 146.23 92.53 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.348 178.466 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.547 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.07 154.21 99.48 Favored 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 121.027 -2.489 . . . . 0.0 110.933 0.18 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -153.4 141.57 20.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.489 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -73.1 132.6 43.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 178.207 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 81.9 mt -93.09 -43.3 8.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 177.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.7 mtmt -146.17 149.54 34.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.176 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.4 mt-10 -125.25 127.45 46.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 -179.207 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 53.98 63.8 4.82 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.097 . . . . 0.0 110.982 178.233 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 30.6 m -112.51 160.0 12.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.584 0.814 . . . . 0.0 109.306 178.443 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 98.2 p -57.83 141.76 48.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 179.83 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -45.56 77.71 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -178.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -54.69 -37.45 65.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.589 1.18 . . . . 0.0 109.316 -176.65 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 63.7 m-20 -76.13 -32.57 59.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.352 -177.196 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.58 -50.78 61.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -69.89 -31.99 70.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 110.225 -176.313 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -62.02 -51.14 69.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -177.506 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 14.9 tp -70.01 -38.5 75.97 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -178.855 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . 0.523 ' HA ' HD12 ' A' ' 110' ' ' LEU . 30.4 ttpt -55.5 -50.57 69.59 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.549 1.155 . . . . 0.0 109.248 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 84.4 mttt -54.32 -44.5 72.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 -178.656 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.35 -40.31 93.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.367 -178.908 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . 1.023 HD13 HG21 ' A' ' 117' ' ' VAL . 9.2 mt -63.29 -42.41 99.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -178.066 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 13.8 mm-40 -68.24 -38.38 81.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.483 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -56.7 -36.17 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.261 178.134 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -79.43 -35.45 40.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 109.325 -178.389 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 106.76 58.0 0.61 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 178.46 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.51 164.92 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.319 178.041 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . 0.556 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 21.3 tt0 -110.39 118.06 35.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 0.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 1.023 HG21 HD13 ' A' ' 110' ' ' LEU . 85.3 t -121.17 138.68 50.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.603 1.189 . . . . 0.0 109.323 -178.239 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 7.8 tp10 -98.99 133.13 43.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.243 179.301 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.3 t -108.61 124.7 65.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.591 1.182 . . . . 0.0 109.261 179.707 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 14.3 mtpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.366 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 24.3 mt-10 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 -112.45 142.78 44.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 110.987 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -109.18 139.35 44.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.24 -179.002 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 61.5 t -114.29 113.58 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.233 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.9 mp -108.45 146.85 13.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.568 1.168 . . . . 0.0 109.303 -179.401 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . 0.516 HD13 ' C ' ' A' ' 58' ' ' LEU . 3.4 tm? -104.18 116.77 32.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 177.373 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 12.5 mtmt -98.24 -54.27 3.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 109.24 -177.214 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.59 122.63 16.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 109.225 -178.376 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.98 -26.27 68.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.298 178.466 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.89 -156.97 46.57 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.496 1.123 . . . . 0.0 110.97 -179.675 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.83 39.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 0.72 . . . . 0.0 109.352 -177.79 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . 0.403 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -153.57 57.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.779 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 21.2 tttm -62.15 -27.93 69.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -177.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.7 t -63.46 -63.04 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.443 1.089 . . . . 0.0 109.333 -177.176 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -53.52 -42.05 67.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 -178.128 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . 0.447 ' O ' HG23 ' A' ' 72' ' ' VAL . 52.4 t -57.29 -60.82 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.625 1.203 . . . . 0.0 109.281 -178.914 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 29.0 mt -50.32 -36.56 13.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.628 1.205 . . . . 0.0 109.41 -177.752 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -64.76 -53.75 42.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.126 . . . . 0.0 109.349 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.34 -42.58 70.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.227 -179.864 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.915 HG22 HD21 ' A' ' 94' ' ' LEU . 92.5 t -58.47 -72.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.57 1.169 . . . . 0.0 109.32 -179.651 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -48.11 -32.43 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 110.24 -178.44 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.16 -33.47 62.05 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.563 1.165 . . . . 0.0 111.052 -177.072 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.03 -23.01 25.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 0.756 . . . . 0.0 109.278 -176.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.8 p -116.93 -75.17 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.386 -177.617 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.03 18.82 4.97 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.549 1.156 . . . . 0.0 111.058 -178.142 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 89.2 mt -70.42 153.69 42.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.412 0.713 . . . . 0.0 109.334 178.75 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.49 143.77 30.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.417 1.073 . . . . 0.0 111.022 179.232 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -40.91 -46.36 2.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 0.776 . . . . 0.0 109.345 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.0 tptp -58.52 -66.16 0.54 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 109.244 -179.091 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -41.96 -45.59 3.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.443 1.089 . . . . 0.0 110.315 -179.08 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.06 -46.27 88.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -177.182 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.3 ttpm? -55.81 -54.46 44.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.502 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -56.57 -48.28 77.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.276 -177.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.5 tt -48.57 -59.33 3.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -178.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 88.7 t -59.3 -39.23 78.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.572 1.17 . . . . 0.0 109.219 -176.39 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -71.11 -15.91 62.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.611 1.194 . . . . 0.0 110.284 -177.212 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.4 m -104.08 21.0 17.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -178.106 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.536 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.28 150.98 4.01 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.365 178.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.536 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.7 Cg_endo -74.98 157.3 99.7 Favored 'Cis proline' 0 C--N 1.359 1.117 0 C-N-CA 121.037 -2.485 . . . . 0.0 111.008 -0.779 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.87 157.87 45.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 -179.019 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.49 113.3 25.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.55 1.156 . . . . 0.0 109.402 178.669 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.915 HD21 HG22 ' A' ' 72' ' ' VAL . 8.4 mt -83.28 -45.24 14.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.492 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.03 147.63 31.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.387 1.055 . . . . 0.0 109.362 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 -126.14 127.65 46.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.32 179.817 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.79 72.34 0.37 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.423 1.077 . . . . 0.0 110.996 179.249 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.4 m -123.13 167.83 16.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.541 0.789 . . . . 0.0 109.349 179.38 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.5 p -58.84 141.22 53.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.036 179.631 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 13.4 tmtt? -55.69 -44.33 77.26 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.134 . . . . 0.0 109.342 -179.026 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -56.19 -41.28 75.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.23 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -68.66 -37.03 79.31 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.442 1.089 . . . . 0.0 109.251 -177.31 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.86 -48.26 72.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -178.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 40.4 tt0 -71.44 -28.04 63.69 Favored 'General case' 0 C--N 1.327 -0.391 0 O-C-N 124.508 1.13 . . . . 0.0 110.363 -176.273 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.47 -52.11 55.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -177.143 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.6 tp -70.17 -40.08 74.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.263 -178.908 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . 0.573 ' HA ' HD12 ' A' ' 110' ' ' LEU . 70.8 tttt -53.99 -50.49 66.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -55.04 -41.98 72.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.018 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.26 -40.52 90.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.659 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . 0.964 HD13 HG21 ' A' ' 117' ' ' VAL . 6.9 mt -64.32 -42.71 96.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 -177.537 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.01 -43.84 91.17 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.451 1.094 . . . . 0.0 110.365 -179.81 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -55.43 -35.33 65.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.344 179.024 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.9 -31.79 35.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -178.799 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.02 58.47 0.79 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 178.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.56 157.06 43.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 0.758 . . . . 0.0 109.284 178.396 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 26.3 tp10 -104.06 120.32 40.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 -178.922 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.964 HG21 HD13 ' A' ' 110' ' ' LEU . 2.1 t -120.25 153.77 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.595 1.184 . . . . 0.0 109.309 178.623 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 37.7 tt0 -119.05 132.59 56.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 178.48 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 58.2 t -105.2 127.26 60.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 178.645 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -178.874 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 77.6 m-85 -105.36 149.56 25.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 -179.06 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -110.06 123.92 50.54 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 179.206 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 56.9 t -94.19 109.81 22.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.48 1.113 . . . . 0.0 109.384 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 20.2 mt -107.95 147.59 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.162 . . . . 0.0 109.202 -179.278 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' LEU . . . . . 0.514 ' HB2' HD11 ' A' ' 94' ' ' LEU . 18.8 tp -108.33 121.64 45.33 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.335 176.874 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 45.5 mttm -95.04 -56.27 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -177.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -141.85 122.72 14.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 109.277 -178.096 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.19 -23.49 67.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.351 178.644 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.25 -156.34 48.57 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.456 1.097 . . . . 0.0 110.951 -179.337 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.66 39.2 0.97 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 0.755 . . . . 0.0 109.224 -177.039 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -154.09 54.68 0.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.602 1.189 . . . . 0.0 109.307 179.733 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.3 ttpt -60.55 -24.81 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.609 1.193 . . . . 0.0 109.378 -179.421 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.3 t -64.82 -60.51 2.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -178.812 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.32 -44.84 80.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 -178.215 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 55.8 t -55.48 -60.87 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -178.74 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -48.75 -36.47 7.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -176.908 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 42.4 mttp -65.47 -52.87 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.78 -43.96 73.29 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.43 1.081 . . . . 0.0 109.319 -179.301 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' VAL . . . . . 0.451 HG22 HD22 ' A' ' 94' ' ' LEU . 87.5 t -59.76 -70.75 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.433 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.78 -33.02 6.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.404 1.065 . . . . 0.0 110.254 -178.471 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.41 -33.67 61.17 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.407 1.067 . . . . 0.0 110.993 -177.37 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.57 -21.52 28.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 0.761 . . . . 0.0 109.326 -176.494 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' THR . . . . . 0.405 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.5 p -118.42 -75.25 0.58 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.398 -177.758 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' GLY . . . . . 0.405 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.04 21.32 4.19 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.575 1.172 . . . . 0.0 111.024 -178.513 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.3 mt -69.53 153.48 43.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 0.77 . . . . 0.0 109.315 178.675 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.38 145.33 27.42 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.445 1.09 . . . . 0.0 111.053 178.87 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.1 tt -41.4 -47.82 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 0.737 . . . . 0.0 109.348 179.455 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 12.7 ttpp -58.96 -65.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.328 -179.121 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.9 mm-40 -41.83 -45.29 3.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -178.485 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.2 -46.37 87.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.232 -177.529 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 41.1 tttp -55.73 -54.96 37.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.356 -179.636 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -56.05 -47.82 77.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -178.014 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 6.3 tp -48.68 -60.08 3.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.405 1.066 . . . . 0.0 109.264 -179.043 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.9 t -59.55 -38.89 77.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 -176.788 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -71.07 -15.84 62.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.405 1.066 . . . . 0.0 110.319 -175.339 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.0 p -106.14 20.3 19.18 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.987 -177.431 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.87 151.06 3.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.101 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.93 157.82 99.36 Favored 'Cis proline' 0 C--N 1.361 1.185 0 C-N-CA 121.062 -2.474 . . . . 0.0 110.991 -0.164 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.17 159.98 40.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 -177.383 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.87 116.61 28.93 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 177.302 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' LEU . . . . . 0.514 HD11 ' HB2' ' A' ' 58' ' ' LEU . 82.6 mt -80.51 -50.24 10.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.239 179.009 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.8 mttt -142.52 156.07 45.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.413 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 61.9 mt-10 -131.73 124.78 30.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.421 1.075 . . . . 0.0 110.312 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 58.04 60.58 8.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 178.481 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 16.7 m -115.72 164.21 12.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 178.785 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 83.3 p -59.2 142.05 52.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.591 1.182 . . . . 0.0 110.015 -179.111 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? -60.78 -42.37 97.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.27 -179.045 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -56.98 -36.33 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -177.66 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -75.94 -35.93 59.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.33 -178.021 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.91 -47.62 77.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 -179.506 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 25.3 tt0 -70.57 -40.01 73.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 110.236 -176.674 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -54.91 -46.22 74.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 -177.098 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 12.3 tp -72.69 -37.68 67.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.283 -178.749 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 107' ' ' LYS . . . . . 0.48 ' HA ' HD12 ' A' ' 110' ' ' LEU . 1.0 OUTLIER -54.3 -49.12 70.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.232 -179.52 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 96.0 mttt -56.86 -48.57 77.8 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 -179.495 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.96 85.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.197 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 110' ' ' LEU . . . . . 0.949 HD13 HG21 ' A' ' 117' ' ' VAL . 7.6 mt -63.16 -40.66 98.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -177.116 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -63.23 -44.32 95.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.532 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -56.14 -35.58 67.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.453 1.096 . . . . 0.0 110.312 179.242 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.25 -31.48 38.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.365 -179.063 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 100.76 57.2 0.88 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 178.726 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.63 161.19 31.13 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 0.772 . . . . 0.0 109.32 177.922 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -110.59 119.83 40.43 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 110.214 -179.89 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 117' ' ' VAL . . . . . 0.949 HG21 HD13 ' A' ' 110' ' ' LEU . 2.1 t -121.02 149.55 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.36 178.824 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 38.5 tp10 -117.62 132.47 56.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 110.313 179.793 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 43.2 t -108.62 124.06 64.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.789 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 4.5 tptt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 179.827 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -147.53 66.6 1.12 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 109.356 179.84 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 mp0 -126.9 129.14 47.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 110.327 179.535 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -94.16 121.22 35.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 110.284 -179.759 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 6.5 mttm -82.9 87.83 6.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 109.291 -178.751 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 11.9 p -116.76 22.25 12.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 110.386 177.519 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 -139.85 100.38 3.93 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.252 179.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 88.5 m-85 -110.23 147.37 33.92 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.53 1.144 . . . . 0.0 111.019 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -111.98 143.3 43.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.636 HG11 HD12 ' A' ' 106' ' ' LEU . 96.4 t -115.12 111.93 37.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.306 -179.405 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.0 mt -107.92 148.74 11.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.818 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 44.6 tp -106.82 116.69 32.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 178.034 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 29.3 mttp -91.19 -56.09 3.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -177.396 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.15 127.17 27.8 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.483 1.115 . . . . 0.0 109.296 -178.161 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.69 -27.93 68.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 178.244 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.53 -161.84 46.88 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 0.0 110.963 -178.723 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.14 38.34 0.92 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 0.75 . . . . 0.0 109.302 -178.006 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.493 ' O ' HG23 ' A' ' 68' ' ' VAL . 7.6 t-20 -154.56 57.6 0.69 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.542 1.151 . . . . 0.0 109.353 -179.802 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.7 ttmt -62.83 -29.41 70.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -179.249 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 48.0 t -63.69 -44.82 98.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -177.105 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.5 -39.07 74.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.319 -178.933 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.493 HG23 ' O ' ' A' ' 64' ' ' ASN . 79.2 t -59.43 -58.99 4.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.235 -179.434 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -50.26 -36.25 12.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.573 1.171 . . . . 0.0 109.302 -177.45 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 15.8 mttt -65.38 -53.68 39.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 0.0 109.302 179.333 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.47 68.15 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.385 -179.869 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.709 HG22 HD21 ' A' ' 94' ' ' LEU . 78.7 t -59.3 -68.62 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.457 1.098 . . . . 0.0 109.371 -179.152 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.5 ttt85 -47.0 -33.86 5.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 0.0 110.294 -179.28 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.77 -34.58 59.3 Favored Glycine 0 CA--C 1.528 0.906 0 O-C-N 124.539 1.15 . . . . 0.0 111.004 -177.131 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.76 -24.22 26.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 0.748 . . . . 0.0 109.334 -176.089 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.412 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 76.5 p -120.98 -76.42 0.58 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.408 -178.002 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.412 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.41 21.82 4.27 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.496 1.122 . . . . 0.0 110.982 -177.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 67.7 mt -69.09 153.81 43.12 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 0.777 . . . . 0.0 109.393 179.873 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.45 145.09 23.95 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.504 1.128 . . . . 0.0 110.962 179.371 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.6 tt -41.53 -47.78 3.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 0.79 . . . . 0.0 109.33 -179.335 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.2 ttpp -59.45 -66.19 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 -178.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -40.86 -47.32 2.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.11 . . . . 0.0 110.274 -178.673 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.68 -46.83 88.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 -177.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -55.88 -54.97 38.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -179.386 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.6 -48.0 75.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.311 -178.401 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 10.1 tp -49.35 -59.79 3.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.5 t -59.19 -40.09 80.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 109.285 -176.495 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 11.3 mm-40 -72.52 -14.37 61.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 110.247 -176.754 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.7 m -104.85 20.77 18.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.025 -177.543 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.537 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -57.95 150.35 50.22 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.302 179.102 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.537 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.87 99.35 Favored 'Cis proline' 0 C--N 1.36 1.163 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.106 -0.465 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.81 146.35 20.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.285 -179.251 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.98 140.38 40.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 178.547 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.709 HD21 HG22 ' A' ' 72' ' ' VAL . 8.5 mp -110.11 -33.19 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 178.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.5 mtpt -146.42 148.32 32.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.8 mt-10 -135.17 124.45 24.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.444 1.09 . . . . 0.0 110.228 -178.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 61.03 56.44 24.02 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.47 1.106 . . . . 0.0 110.951 178.053 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.1 m -112.18 159.2 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.495 0.762 . . . . 0.0 109.292 179.336 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.64 142.29 45.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.993 -179.387 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -54.5 -45.01 73.17 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.279 -179.7 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.09 -39.59 66.47 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.302 -177.24 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 67.8 m-20 -73.9 -32.34 63.53 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.594 1.184 . . . . 0.0 109.296 -179.024 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.65 -51.93 60.0 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.556 1.16 . . . . 0.0 109.373 -178.017 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -68.94 -26.37 65.03 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 110.311 -177.412 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.6 -50.19 59.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.642 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.6 tm? -65.45 -44.95 85.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.578 1.174 . . . . 0.0 109.299 -179.311 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 71.8 tttt -56.46 -50.46 71.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 -179.584 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 25.6 mtmt -53.73 -39.73 65.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.308 -178.055 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.72 -41.33 92.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.407 1.067 . . . . 0.0 109.285 -177.577 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.39 -45.66 92.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 109.305 179.614 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 21.3 mt-10 -66.39 -37.5 85.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.258 -176.799 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -57.33 -37.73 72.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 110.295 178.885 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.04 -30.75 27.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.338 -178.878 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.78 60.19 0.69 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.505 1.128 . . . . 0.0 110.979 179.332 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.77 168.95 15.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.442 0.731 . . . . 0.0 109.288 -179.712 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.3 tt0 -107.39 121.12 43.96 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.041 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.467 HG12 ' N ' ' A' ' 118' ' ' GLU . 16.7 t -110.77 167.5 4.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.466 1.104 . . . . 0.0 109.307 -178.836 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.467 ' N ' HG12 ' A' ' 117' ' ' VAL . 6.9 tp10 -137.5 129.98 29.7 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 110.276 176.769 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 86.0 t -106.03 125.79 61.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.311 179.288 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.47 1.106 . . . . 0.0 109.319 179.635 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 63.38 59.0 1.29 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 179.218 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 39.1 mt-10 -104.08 157.73 16.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.248 -179.659 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.2 mt-10 -84.75 73.49 10.6 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.459 1.099 . . . . 0.0 110.288 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -112.66 105.43 13.6 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 -179.906 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 21.0 p -104.44 -13.11 16.19 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.467 1.105 . . . . 0.0 110.408 179.113 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -108.38 119.37 39.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 110.329 179.577 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 53.5 m-85 -104.67 155.32 18.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 110.963 -178.023 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.1 m-20 -110.1 133.01 53.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 178.139 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.537 HG11 HD12 ' A' ' 106' ' ' LEU . 80.1 t -110.51 112.01 38.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.115 . . . . 0.0 109.307 -178.378 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -106.16 145.3 14.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 178.89 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.506 ' O ' HD23 ' A' ' 58' ' ' LEU . 5.7 tt -97.14 112.67 24.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.125 . . . . 0.0 109.312 175.736 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.64 -62.29 1.54 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 109.223 -176.31 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -140.98 127.31 19.79 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.537 1.148 . . . . 0.0 109.252 -177.815 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.5 -24.63 67.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 0.0 109.33 178.272 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.48 -154.74 46.17 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 -179.556 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.29 38.5 0.97 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.424 0.72 . . . . 0.0 109.307 -176.799 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.48 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -153.96 56.52 0.72 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 109.383 -179.331 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.0 ttpt -63.44 -26.01 68.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.393 -177.634 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 79.1 t -65.27 -64.66 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.429 1.08 . . . . 0.0 109.276 -177.549 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.05 -41.41 68.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 -178.46 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 64' ' ' ASN . 44.1 t -56.71 -58.89 3.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.428 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.1 mm -50.29 -35.89 12.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 35.0 mttt -66.0 -52.29 50.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.4 -42.03 73.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 109.276 179.688 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.491 HG22 HD21 ' A' ' 94' ' ' LEU . 79.1 t -60.17 -73.59 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.162 . . . . 0.0 109.25 -177.521 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 15.4 ptm180 -49.74 -30.95 10.32 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.292 -178.193 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.2 -33.69 61.77 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.496 1.122 . . . . 0.0 111.007 -177.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.48 -22.28 26.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.379 0.693 . . . . 0.0 109.347 -177.185 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.7 p -116.55 -75.77 0.58 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 1.089 . . . . 0.0 110.417 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.2 19.28 4.33 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.509 1.13 . . . . 0.0 111.03 -178.124 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.1 mt -69.04 152.49 45.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 0.781 . . . . 0.0 109.282 179.396 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.89 145.6 24.66 Favored Glycine 0 CA--C 1.528 0.901 0 O-C-N 124.562 1.164 . . . . 0.0 111.07 178.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.11 -47.87 3.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 0.763 . . . . 0.0 109.3 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.7 ttmp? -59.34 -65.48 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.563 1.164 . . . . 0.0 109.341 -178.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 25.9 mm-40 -41.26 -46.94 3.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 110.404 -178.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.91 -47.03 86.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.327 -177.737 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 20.9 ttpp -56.33 -55.2 36.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 -179.559 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 16.4 m-20 -55.47 -47.7 75.71 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.61 1.194 . . . . 0.0 109.213 -178.334 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -49.27 -59.67 3.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.416 1.072 . . . . 0.0 109.393 -178.342 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 52.8 t -59.35 -39.76 79.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.239 -177.223 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -72.29 -14.44 61.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 0.0 110.32 -176.049 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.5 p -107.27 19.92 19.67 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.123 . . . . 0.0 110.015 -177.847 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.539 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.58 151.32 7.97 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.314 178.917 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.539 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 159.09 98.52 Favored 'Cis proline' 0 C--N 1.361 1.19 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.008 -0.061 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.93 161.82 36.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 -178.051 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.68 113.21 25.43 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.466 1.104 . . . . 0.0 109.342 178.079 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.491 HD21 HG22 ' A' ' 72' ' ' VAL . 8.3 mt -82.75 -46.21 13.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 178.055 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 6.7 mtpt -145.36 148.15 33.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.364 179.421 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -124.55 127.87 48.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 110.318 -179.666 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.94 78.92 0.05 OUTLIER Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.512 1.132 . . . . 0.0 110.979 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.0 m -127.28 170.53 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.523 0.778 . . . . 0.0 109.314 179.777 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 88.1 p -60.33 140.56 57.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.937 -179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 11.5 tttt -53.69 -44.77 70.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.441 1.088 . . . . 0.0 109.25 -179.67 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -54.69 -43.12 72.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 0.0 109.304 -177.056 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.5 m-20 -67.65 -35.96 79.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 -178.534 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.74 -48.68 76.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.32 -178.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.1 mm-40 -68.69 -28.36 66.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.448 1.093 . . . . 0.0 110.374 -177.869 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.62 -51.12 53.97 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.269 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.603 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.9 tm? -65.34 -47.17 77.4 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 -179.116 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 61.8 tttt -53.43 -50.06 66.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 109.281 -178.611 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -53.99 -39.8 66.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.311 -178.08 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.32 -42.35 93.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.295 -177.167 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.98 -45.28 93.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.481 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 59.0 mt-10 -64.98 -40.13 94.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 110.215 -177.113 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 53.4 mt-10 -56.99 -38.4 73.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 110.331 -179.558 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.61 -27.82 31.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.603 1.189 . . . . 0.0 109.29 -178.155 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.95 59.53 0.85 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.573 1.171 . . . . 0.0 111.07 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.7 164.64 22.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 0.788 . . . . 0.0 109.226 -178.68 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -102.85 121.21 42.03 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.502 1.126 . . . . 0.0 110.338 -178.832 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.434 HG12 ' N ' ' A' ' 118' ' ' GLU . 42.2 t -110.97 162.87 8.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.486 1.116 . . . . 0.0 109.348 -179.511 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.434 ' N ' HG12 ' A' ' 117' ' ' VAL . 30.5 tt0 -130.6 131.06 44.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.3 177.07 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 22.0 t -118.13 113.01 40.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.299 178.596 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.365 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -81.42 68.61 7.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 109.298 179.898 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -67.78 169.05 10.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 110.306 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -85.57 111.81 20.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 179.912 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 5.5 mttt -105.19 96.54 6.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.647 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 18.7 p -124.76 16.06 8.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.401 179.778 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -134.73 96.31 3.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 110.266 -178.729 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.4 m-85 -112.4 146.17 38.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 111.012 179.638 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -109.33 141.79 41.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.238 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.647 HG11 HD12 ' A' ' 106' ' ' LEU . 48.4 t -115.16 113.49 43.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 109.333 -179.914 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 7.7 mm -107.5 146.27 13.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.313 -179.772 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 11.8 tp -102.05 115.04 29.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.303 176.73 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -91.92 -58.87 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -176.427 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.428 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -134.34 128.76 34.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -177.44 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.86 -27.87 67.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 177.499 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.42 -156.57 43.25 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.489 1.118 . . . . 0.0 110.968 -178.668 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.52 37.54 0.96 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.439 0.729 . . . . 0.0 109.292 -177.516 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -154.63 59.27 0.68 Allowed 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.552 1.158 . . . . 0.0 109.267 -179.502 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -28.19 69.58 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.547 1.154 . . . . 0.0 109.282 -178.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 70.7 t -64.26 -63.3 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 109.292 -177.896 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.32 -36.62 66.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.46 1.1 . . . . 0.0 109.216 -177.613 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.44 ' O ' HG23 ' A' ' 72' ' ' VAL . 12.1 t -60.45 -58.5 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.331 -179.569 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 34.8 mt -50.8 -35.85 14.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.418 1.074 . . . . 0.0 109.284 -178.239 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 6.6 mtpm? -66.06 -51.59 56.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.3 179.736 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.56 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.308 -179.789 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.618 HG22 HD21 ' A' ' 94' ' ' LEU . 69.3 t -59.17 -74.48 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.374 1.046 . . . . 0.0 109.337 -177.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 32.2 ptt85 -50.64 -31.94 17.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.105 . . . . 0.0 110.248 -178.045 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.27 -29.24 66.65 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.583 1.177 . . . . 0.0 110.967 -177.225 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -89.28 -22.98 22.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 0.784 . . . . 0.0 109.266 -177.651 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.2 p -116.6 -72.65 0.68 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 110.514 -177.576 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 120.47 16.52 4.63 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.537 1.148 . . . . 0.0 110.982 -178.521 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 23.4 mt -70.5 153.45 42.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 0.78 . . . . 0.0 109.207 178.663 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.49 141.16 31.78 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.471 1.107 . . . . 0.0 110.996 179.565 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.5 tt -46.16 -45.08 16.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 0.779 . . . . 0.0 109.299 -179.439 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -42.05 97.29 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -178.021 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -64.94 -42.16 94.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.142 . . . . 0.0 110.255 -178.628 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.54 -42.34 98.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 8.1 tppt? -58.36 -54.89 41.96 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.312 -179.662 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -56.67 -49.43 75.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 -179.102 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.8 tp -48.26 -58.78 4.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.349 -179.297 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 58.7 t -58.82 -40.06 78.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 109.274 -176.352 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 6.2 mt-10 -71.59 -15.12 62.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.11 . . . . 0.0 110.288 -176.56 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.2 p -106.4 19.62 20.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.574 1.171 . . . . 0.0 110.007 -177.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.534 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.21 151.66 2.39 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.158 . . . . 0.0 109.325 178.537 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.534 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.01 158.35 99.05 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 120.993 -2.503 . . . . 0.0 110.988 -0.803 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.45 156.53 48.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.247 -178.155 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.93 113.12 25.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.315 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.618 HD21 HG22 ' A' ' 72' ' ' VAL . 7.5 mt -82.24 -46.76 13.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 109.314 179.565 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 148.62 33.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.495 1.122 . . . . 0.0 109.227 -179.345 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 38.7 mt-10 -124.95 128.89 49.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.448 1.093 . . . . 0.0 110.338 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.53 77.37 0.08 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.13 . . . . 0.0 111.058 179.358 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 5.3 m -125.01 168.53 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.793 . . . . 0.0 109.358 178.827 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.7 p -60.02 140.28 56.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.132 . . . . 0.0 109.966 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 10.4 tmtt? -52.31 -44.61 65.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.108 . . . . 0.0 109.317 -179.228 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -55.78 -41.77 74.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -176.622 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 70.8 m-20 -69.44 -36.48 76.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 -177.555 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.08 -48.88 76.73 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.551 1.157 . . . . 0.0 109.261 -178.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 29.0 mm-40 -69.16 -23.47 63.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 0.0 110.314 -177.554 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -72.31 -51.82 19.0 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 -179.296 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.654 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.3 tm? -65.74 -44.64 85.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.237 -178.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 73.0 tttt -55.25 -49.96 70.68 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 109.385 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 44.6 mttm -52.77 -40.32 63.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 -179.37 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.84 -40.33 91.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.252 -177.201 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.54 -47.08 85.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.291 179.254 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -68.13 -35.97 78.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 110.271 -176.016 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -57.63 -38.19 74.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 0.0 110.296 179.07 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.09 -30.53 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.32 -179.04 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.35 60.07 0.71 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.502 1.126 . . . . 0.0 111.075 179.394 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.73 162.5 27.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.577 0.81 . . . . 0.0 109.263 -179.751 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . 0.428 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 3.4 tt0 -99.16 120.41 39.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 110.33 -178.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.45 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.3 t -111.1 165.68 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.443 1.09 . . . . 0.0 109.212 -179.261 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' HG12 ' A' ' 117' ' ' VAL . 0.0 OUTLIER -140.17 131.8 27.2 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.456 1.097 . . . . 0.0 110.348 177.452 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 32.6 t -113.58 120.52 63.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.432 1.082 . . . . 0.0 109.229 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 179.752 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -82.79 98.25 9.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 109.318 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 -73.76 166.45 23.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.324 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 12.7 mt-10 -85.21 114.14 22.1 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 -179.913 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -96.38 74.72 2.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.418 1.074 . . . . 0.0 109.222 -179.49 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 16.6 p -122.71 28.44 7.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.351 179.132 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 -133.5 94.63 3.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 110.299 -178.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 91.0 m-85 -113.32 144.79 42.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.591 1.182 . . . . 0.0 110.996 179.657 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.5 m-20 -110.71 144.36 39.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.379 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.591 HG11 HD12 ' A' ' 106' ' ' LEU . 50.1 t -119.45 114.35 44.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.105 . . . . 0.0 109.332 -179.571 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 1.6 mp -107.15 146.58 13.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.256 -179.755 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -100.37 114.58 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.445 1.091 . . . . 0.0 109.291 176.002 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.0 mmtt -91.83 -57.48 2.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.325 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.54 128.34 29.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.089 . . . . 0.0 109.248 -177.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.53 -28.27 68.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.433 1.083 . . . . 0.0 109.29 178.124 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.4 -162.81 46.08 Favored Glycine 0 CA--C 1.529 0.913 0 O-C-N 124.552 1.158 . . . . 0.0 110.982 -178.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.04 38.39 0.89 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.438 0.728 . . . . 0.0 109.338 -177.805 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.49 ' O ' HG23 ' A' ' 68' ' ' VAL . 14.1 t-20 -154.5 58.67 0.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 109.348 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -28.81 70.17 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.094 . . . . 0.0 109.257 -178.763 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 99.3 t -63.83 -47.64 89.93 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.544 0 O-C-N 124.536 1.147 . . . . 0.0 109.325 -177.233 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.43 -37.35 77.38 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.558 1.161 . . . . 0.0 109.32 -178.558 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.49 HG23 ' O ' ' A' ' 64' ' ' ASN . 53.2 t -59.5 -59.06 4.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.376 -179.348 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 63.6 mt -50.57 -36.26 14.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.291 -177.704 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 61.0 mttm -65.36 -53.85 37.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.276 179.46 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -40.05 68.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.252 -179.54 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.563 HG22 HD21 ' A' ' 94' ' ' LEU . 71.2 t -60.55 -68.93 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.373 -179.707 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 mtt-85 -47.4 -33.77 6.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 1.159 . . . . 0.0 110.298 -179.621 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.08 -32.87 62.75 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 110.947 -177.211 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.4 -24.06 25.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 0.768 . . . . 0.0 109.309 -176.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.419 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.5 p -121.44 -76.16 0.59 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 -177.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.419 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.65 21.0 4.43 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.498 1.124 . . . . 0.0 111.06 -178.514 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 19.7 mt -69.7 153.67 43.07 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 0.776 . . . . 0.0 109.315 179.292 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.3 143.29 26.9 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.508 1.13 . . . . 0.0 110.894 179.446 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.7 tt -40.49 -45.9 2.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 0.757 . . . . 0.0 109.361 -179.87 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 2.6 tmmt? -59.3 -67.32 0.39 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.437 1.085 . . . . 0.0 109.284 -179.074 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 74.6 mm-40 -41.9 -47.63 4.3 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.394 1.059 . . . . 0.0 110.237 -178.541 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.29 -46.66 89.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.266 -177.183 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 57.0 tttm -55.93 -54.56 43.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 1.15 . . . . 0.0 109.358 -179.457 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 64.5 m-20 -54.18 -47.56 71.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.301 -178.326 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 12.4 tp -50.25 -58.42 5.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 -178.626 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 41.5 t -58.85 -40.35 79.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.517 1.136 . . . . 0.0 109.337 -177.723 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 27.4 mm-40 -72.98 -11.54 60.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.563 1.164 . . . . 0.0 110.302 -175.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 55.7 m -108.33 19.64 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 0.0 109.943 -178.041 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -51.4 149.96 6.97 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.559 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.6 Cg_endo -74.96 159.3 98.2 Favored 'Cis proline' 0 C--N 1.361 1.192 0 C-N-CA 120.973 -2.511 . . . . 0.0 111.071 -0.56 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.63 160.08 40.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 -177.341 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.26 113.17 25.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 177.781 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.563 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -82.99 -45.92 13.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.28 179.02 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt -145.23 149.51 35.03 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.566 1.167 . . . . 0.0 109.317 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 -126.18 127.9 46.42 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.617 1.198 . . . . 0.0 110.233 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.91 77.16 0.08 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.536 1.148 . . . . 0.0 110.975 179.882 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 22.5 m -124.85 168.28 17.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 0.788 . . . . 0.0 109.329 178.813 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.7 p -60.25 139.85 57.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 0.0 109.994 179.694 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.94 -45.49 67.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.235 -179.129 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.0 m-20 -56.11 -41.64 75.57 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 109.368 -175.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -70.3 -35.24 73.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.206 -178.174 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.3 -48.77 74.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 1.088 . . . . 0.0 109.293 -179.328 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 35.3 tt0 -69.4 -24.25 63.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -177.618 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -71.35 -51.39 24.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.257 -179.688 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.654 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.3 tm? -65.02 -44.59 88.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.362 -179.03 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.8 tttt -54.79 -50.34 68.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 109.339 -179.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -53.28 -39.5 63.97 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.539 1.15 . . . . 0.0 109.342 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.26 -42.48 93.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.399 1.062 . . . . 0.0 109.28 -176.727 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.91 -45.44 92.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 1.15 . . . . 0.0 109.291 179.661 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -66.71 -37.25 84.31 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.501 1.126 . . . . 0.0 110.321 -177.182 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 32.2 mm-40 -58.18 -38.45 76.71 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.269 179.385 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.39 -31.36 33.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.304 -178.817 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.02 58.79 0.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.462 1.101 . . . . 0.0 110.952 179.869 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.22 166.25 18.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 0.772 . . . . 0.0 109.269 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -102.33 119.63 39.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 110.375 -179.624 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.447 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -112.22 160.73 11.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 109.255 -179.462 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 16.8 tp10 -131.91 132.3 43.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.255 178.582 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 38.6 t -116.56 116.41 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.1 . . . . 0.0 109.285 178.384 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.654 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.249 -0.649 . . . . 0.0 109.249 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -66.87 98.07 0.52 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.55 1.156 . . . . 0.0 109.353 179.761 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -107.33 134.23 50.71 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.452 1.095 . . . . 0.0 110.276 -179.822 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -118.91 134.94 54.85 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.525 1.141 . . . . 0.0 110.259 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 23.9 tptt -125.11 65.92 1.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 30.5 p -129.79 19.8 5.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 110.379 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -133.75 93.44 3.12 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 -179.159 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 48.9 m-85 -107.8 143.43 36.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.572 1.17 . . . . 0.0 111.007 179.402 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -111.69 136.71 50.56 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.135 . . . . 0.0 109.342 179.884 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.403 HG21 ' HA ' ' A' ' 103' ' ' ALA . 49.2 t -111.97 112.79 42.03 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.404 0 O-C-N 124.414 1.071 . . . . 0.0 109.228 -179.018 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 5.5 mt -108.19 148.02 12.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 109.366 179.272 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.671 ' HB2' HD11 ' A' ' 94' ' ' LEU . 0.0 OUTLIER -105.29 119.17 38.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 0.0 109.302 176.586 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mtpt -91.57 -58.85 2.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 109.246 -178.101 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.68 126.82 24.44 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -178.419 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.99 -25.72 67.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.008 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.96 -156.49 47.54 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.467 1.104 . . . . 0.0 110.885 -179.22 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 39.49 1.0 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 0.769 . . . . 0.0 109.295 -177.42 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 4.3 t-20 -153.13 54.77 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.335 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.1 tttt -60.26 -25.81 65.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.318 -178.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 92.0 t -65.08 -62.48 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.561 1.163 . . . . 0.0 109.294 -178.466 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.5 -44.75 72.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.272 -178.287 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.411 ' O ' HG23 ' A' ' 72' ' ' VAL . 45.4 t -55.91 -62.06 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -178.574 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 5.7 mm -48.89 -36.46 8.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.43 1.082 . . . . 0.0 109.308 -177.621 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 20.5 mtpp -65.5 -52.42 52.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 109.304 -179.4 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . 0.44 ' HB1' HD11 ' A' ' 106' ' ' LEU . . . -55.3 -44.42 75.74 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 -179.066 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.411 HG23 ' O ' ' A' ' 68' ' ' VAL . 68.9 t -59.46 -71.35 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.279 -179.362 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 2.8 ttt-85 -48.81 -32.43 8.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 110.23 -178.29 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.23 -32.37 62.84 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 -177.107 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.8 -22.05 26.1 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.545 0.791 . . . . 0.0 109.285 -177.077 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 81.6 p -117.93 -75.36 0.58 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 -177.833 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.15 20.92 4.65 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.459 1.1 . . . . 0.0 110.99 -177.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 9.9 mt -69.03 153.97 42.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 0.748 . . . . 0.0 109.287 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.82 145.12 25.47 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.592 1.183 . . . . 0.0 110.969 179.443 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 7.0 tp -40.89 -48.23 3.09 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 0.761 . . . . 0.0 109.329 179.852 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 41.4 tttm -59.36 -65.6 0.65 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 109.353 -179.139 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -40.58 -47.38 2.7 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.597 1.186 . . . . 0.0 110.264 -178.154 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.14 -47.25 85.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -178.263 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.1 ttpp -55.57 -55.61 29.96 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.563 1.164 . . . . 0.0 109.328 -179.747 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -55.31 -48.65 73.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.331 -177.817 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.83 -59.57 3.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -178.782 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.3 t -58.94 -38.96 76.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 0.0 109.237 -177.059 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -70.8 -14.54 62.46 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.502 1.126 . . . . 0.0 110.363 -176.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 67.8 m -105.88 21.14 17.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.971 -177.795 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.538 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.34 149.68 5.22 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 179.037 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.538 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 158.73 98.82 Favored 'Cis proline' 0 C--N 1.361 1.2 0 C-N-CA 120.9 -2.542 . . . . 0.0 110.935 -0.805 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.8 158.52 44.19 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 -178.214 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.38 116.71 29.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.339 178.311 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.671 HD11 ' HB2' ' A' ' 58' ' ' LEU . 42.3 mt -82.23 -47.45 12.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.371 1.044 . . . . 0.0 109.298 178.896 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -144.42 151.41 39.19 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.33 -179.119 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.5 mt-10 -133.24 124.81 28.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.3 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.08 58.22 15.2 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 110.994 178.632 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 35.7 m -117.19 163.67 14.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.51 0.771 . . . . 0.0 109.249 178.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 96.0 p -61.26 145.13 52.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.409 1.068 . . . . 0.0 109.946 -179.66 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 18.4 tttm -58.21 -40.62 82.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -178.725 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -56.5 -40.26 74.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.583 1.177 . . . . 0.0 109.361 -177.829 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 76.9 m-20 -72.45 -35.39 68.27 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.504 1.127 . . . . 0.0 109.361 -177.53 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . 0.403 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -64.56 -49.68 70.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 109.21 -179.297 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -69.41 -24.84 63.9 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.324 -176.261 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.99 -53.42 26.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -177.543 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.44 HD11 ' HB1' ' A' ' 71' ' ' ALA . 17.1 tp -68.48 -39.86 81.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.231 -178.667 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 3.2 tmmt? -55.46 -49.58 72.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.448 1.093 . . . . 0.0 109.244 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.3 mttt -54.27 -40.25 67.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.693 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.31 -40.56 93.92 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.602 1.189 . . . . 0.0 109.31 -177.627 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 0.404 HD23 ' O ' ' A' ' 106' ' ' LEU . 0.5 OUTLIER -62.11 -45.61 92.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 109.35 179.031 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -66.42 -38.76 88.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.309 -177.006 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.8 mt-10 -57.04 -36.69 70.78 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.525 1.14 . . . . 0.0 110.257 179.508 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.62 -32.97 25.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.311 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.42 58.95 0.64 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.297 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.35 159.93 33.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 0.777 . . . . 0.0 109.315 -179.313 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -97.96 119.21 36.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.094 . . . . 0.0 110.287 -179.387 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.476 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.7 t -110.95 166.76 5.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 -178.859 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.476 ' N ' HG12 ' A' ' 117' ' ' VAL . 5.2 tp10 -133.6 130.12 37.9 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.436 1.085 . . . . 0.0 110.313 175.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.3 t -118.14 114.5 45.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.291 179.211 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.332 178.659 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -150.83 84.85 1.35 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.245 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 -83.37 160.06 21.71 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 110.357 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -85.38 144.75 27.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 0.0 110.292 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 42.6 tttp -137.68 77.67 1.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.54 1.15 . . . . 0.0 109.265 179.693 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 23.4 p -124.34 29.48 6.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.347 179.928 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 25.5 mt-10 -138.37 97.43 3.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.276 -179.69 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.5 m-85 -110.9 147.84 33.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -109.16 142.16 40.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.406 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.603 HG11 HD12 ' A' ' 106' ' ' LEU . 92.5 t -115.63 113.62 43.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.585 1.178 . . . . 0.0 109.342 -179.018 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.407 HG23 ' O ' ' A' ' 92' ' ' ALA . 71.9 mt -106.79 145.02 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 179.452 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 22.0 tp -99.66 113.26 25.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.351 176.084 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 10.2 mmtp -89.03 -62.38 1.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 1.168 . . . . 0.0 109.316 -175.812 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -138.25 128.61 26.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -177.275 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.67 -25.11 67.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 178.346 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 74.61 -153.04 45.41 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.56 1.162 . . . . 0.0 111.067 -179.121 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.04 37.72 0.94 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 0.762 . . . . 0.0 109.308 -177.665 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.463 ' O ' HG23 ' A' ' 68' ' ' VAL . 8.4 t-20 -154.63 57.1 0.69 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.758 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.3 tttt -63.17 -26.93 69.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -178.303 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 65.2 t -65.36 -62.64 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.533 1.145 . . . . 0.0 109.272 -178.38 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.83 -39.91 69.06 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.344 -177.501 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.463 HG23 ' O ' ' A' ' 64' ' ' ASN . 45.4 t -59.07 -58.29 7.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -178.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 40.5 mt -52.13 -35.91 19.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 -177.755 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 8.4 mttt -65.81 -54.04 32.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 179.807 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.7 -40.77 69.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 -179.332 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.607 HG22 HD21 ' A' ' 94' ' ' LEU . 75.6 t -61.43 -68.0 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 0.0 109.354 -179.133 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 3.8 ttp-105 -49.2 -35.22 16.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.1 . . . . 0.0 110.293 -179.26 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.82 -29.31 65.41 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.508 1.13 . . . . 0.0 110.92 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.5 -26.92 25.96 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.527 0.781 . . . . 0.0 109.26 -176.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 40.3 p -114.12 -73.43 0.66 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 110.407 -178.15 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.15 17.78 5.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.523 1.14 . . . . 0.0 111.085 -174.679 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 64.2 mt -69.56 152.8 44.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.596 0.821 . . . . 0.0 109.368 -179.304 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.03 144.08 28.33 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 178.633 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 4.3 tp -40.56 -47.49 2.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 0.748 . . . . 0.0 109.308 179.612 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 68.0 tttt -59.65 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.36 -179.596 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 18.7 mm-40 -40.32 -47.54 2.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.425 1.078 . . . . 0.0 110.219 -178.393 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.27 -47.42 86.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.32 -177.832 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.4 tppp? -55.73 -54.6 42.33 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.496 1.123 . . . . 0.0 109.299 -179.538 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -54.61 -48.24 72.43 Favored 'General case' 0 C--N 1.323 -0.557 0 O-C-N 124.555 1.159 . . . . 0.0 109.248 -178.522 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 4.9 tp -47.81 -60.64 2.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.348 -178.773 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.7 t -59.07 -38.88 76.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 -177.221 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -69.61 -16.17 63.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.299 -176.922 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 43.7 m -106.69 20.86 18.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.979 -177.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.535 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -52.54 150.1 9.7 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.094 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.535 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.05 158.59 98.85 Favored 'Cis proline' 0 C--N 1.359 1.129 0 C-N-CA 121.036 -2.485 . . . . 0.0 110.93 -0.607 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . 0.407 ' O ' HG23 ' A' ' 57' ' ' ILE . . . -138.16 158.99 43.21 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -178.162 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.66 113.34 25.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 0.0 109.305 178.811 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.607 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -81.47 -47.7 12.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.451 1.094 . . . . 0.0 109.295 179.32 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 9.0 mtmt -144.24 150.84 38.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 109.25 179.752 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 64.8 mt-10 -125.4 128.52 48.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 110.297 -178.798 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.51 78.42 0.06 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.546 1.154 . . . . 0.0 111.019 179.485 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 18.3 m -125.72 169.5 17.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.282 178.548 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.8 p -60.81 139.18 58.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.967 179.535 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 8.1 tttt -52.92 -44.7 67.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.28 -179.181 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -55.48 -42.28 74.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.621 1.2 . . . . 0.0 109.289 -176.633 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 84.0 m-20 -68.56 -36.61 79.0 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.491 1.119 . . . . 0.0 109.302 -179.238 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -61.87 -48.76 79.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -25.73 65.62 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.276 -177.007 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.91 -51.38 33.53 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.421 1.075 . . . . 0.0 109.276 -179.159 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.644 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.7 tm? -65.05 -45.73 84.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.322 -179.163 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 81.7 tttt -55.5 -50.3 70.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.403 -178.775 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 41.3 mttt -53.11 -41.06 64.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.248 -178.524 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.04 93.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -176.293 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.49 -45.85 88.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.397 1.06 . . . . 0.0 109.368 179.747 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 46.1 mt-10 -66.3 -37.2 84.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.616 1.198 . . . . 0.0 110.277 -177.424 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 35.5 mm-40 -58.48 -38.3 77.31 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.532 1.145 . . . . 0.0 110.284 179.538 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.63 -29.32 30.17 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.129 . . . . 0.0 109.364 -178.749 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 101.27 58.8 0.81 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.544 1.153 . . . . 0.0 111.031 179.506 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.11 158.68 37.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 0.74 . . . . 0.0 109.311 -179.4 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 5.8 tp10 -93.78 119.88 33.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.438 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.456 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -113.4 161.04 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 0.0 109.298 -179.244 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.456 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 17.2 tt0 -135.91 133.19 37.41 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.472 1.108 . . . . 0.0 110.246 178.004 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 26.4 t -110.57 121.25 63.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.595 1.184 . . . . 0.0 109.31 179.475 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 1.4 tttt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.211 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.455 -0.224 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -86.35 79.41 9.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 48.4 mt-10 -65.51 169.52 5.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.332 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -85.01 146.33 27.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 110.285 -179.894 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.417 ' CG ' ' O ' ' A' ' 51' ' ' LYS . 9.0 pttm -88.53 97.35 11.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.47 1.106 . . . . 0.0 109.272 -179.826 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 12.4 p -125.54 27.44 6.51 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.59 1.181 . . . . 0.0 110.428 179.74 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.4 mt-10 -133.48 96.98 3.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.536 1.147 . . . . 0.0 110.278 -179.602 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 80.5 m-85 -111.21 143.82 41.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 110.992 179.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.8 m-20 -110.22 141.73 42.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.28 179.25 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.541 HG11 HD12 ' A' ' 106' ' ' LEU . 47.3 t -115.81 112.32 39.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 0.0 109.339 -179.645 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 25.9 mt -108.1 147.95 12.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 15.1 tp -104.43 117.16 33.5 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 176.664 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 3.1 mmmp? -93.8 -56.9 2.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -176.797 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.93 128.66 30.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.41 1.068 . . . . 0.0 109.317 -178.65 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -67.18 -28.88 68.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.333 178.384 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 82.52 -164.56 43.58 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.469 1.106 . . . . 0.0 110.94 -178.568 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.65 37.95 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 0.794 . . . . 0.0 109.362 -178.217 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.527 ' O ' HG23 ' A' ' 68' ' ' VAL . 21.5 t-20 -154.35 61.81 0.69 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.343 179.658 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 15.0 ttpt -63.97 -29.68 70.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.261 -177.889 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 73.4 t -63.8 -62.26 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.16 . . . . 0.0 109.321 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.3 -40.13 67.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.31 -178.543 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.527 HG23 ' O ' ' A' ' 64' ' ' ASN . 42.0 t -57.9 -58.48 6.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 -179.123 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 33.0 mt -51.13 -36.03 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.254 -176.892 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 10.2 mttm -66.3 -54.15 28.21 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.59 -41.72 70.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.272 -179.241 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 31.5 t -60.62 -69.31 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.386 1.054 . . . . 0.0 109.333 -179.085 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 22.9 ttp180 -47.89 -33.56 7.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 110.275 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -73.75 -34.2 56.75 Favored Glycine 0 CA--C 1.528 0.895 0 O-C-N 124.491 1.12 . . . . 0.0 111.08 -177.839 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.69 -23.43 29.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.444 0.731 . . . . 0.0 109.284 -176.176 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.418 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.8 p -115.88 -76.44 0.57 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.506 1.129 . . . . 0.0 110.368 -177.732 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.418 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.71 18.08 5.34 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.482 1.114 . . . . 0.0 110.985 -177.886 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 82.4 mt -69.16 153.58 43.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 0.765 . . . . 0.0 109.329 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.58 143.9 26.85 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.52 1.137 . . . . 0.0 111.031 178.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . 0.404 ' C ' ' O ' ' A' ' 79' ' ' GLY . 0.1 OUTLIER -40.49 -47.32 2.62 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.512 0.772 . . . . 0.0 109.275 -179.659 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 46.9 tttp -59.56 -66.26 0.54 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.504 1.127 . . . . 0.0 109.271 -179.213 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 52.8 mm-40 -41.23 -47.09 3.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 110.318 -177.71 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.07 -47.31 85.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.405 1.065 . . . . 0.0 109.303 -177.736 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 28.4 tptt -57.0 -55.37 35.51 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.286 -179.748 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 7.6 m-20 -54.45 -45.21 73.04 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 -178.084 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 16.4 tp -55.08 -53.75 51.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 109.334 -177.676 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.5 t -58.16 -41.97 82.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.379 1.049 . . . . 0.0 109.211 -177.773 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -77.52 -8.02 57.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 -176.753 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 69.9 m -105.51 17.38 23.97 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.599 1.187 . . . . 0.0 110.027 -179.066 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.546 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.49 150.06 86.68 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.404 1.065 . . . . 0.0 109.302 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.546 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.01 155.55 99.96 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.969 -2.513 . . . . 0.0 110.963 0.146 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -156.77 146.69 20.93 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.366 1.041 . . . . 0.0 109.364 -179.017 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -74.51 136.15 42.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.321 178.778 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 6.8 mt -99.96 -38.38 8.62 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 177.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.7 mtpp -145.86 149.25 33.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.169 . . . . 0.0 109.18 -178.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.0 mt-10 -127.84 127.2 43.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 50.09 69.21 1.12 Allowed Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.546 1.154 . . . . 0.0 110.996 178.899 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.5 m -118.91 164.41 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 178.912 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 89.8 p -59.47 139.6 56.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.964 -179.191 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 26.6 tptp -52.47 -44.84 65.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.373 -179.781 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 77.8 m-20 -55.01 -42.35 72.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 -176.734 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 66.9 m-20 -69.68 -35.84 75.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -178.089 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.8 -48.87 75.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.367 -179.107 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 tt0 -68.63 -31.8 71.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 110.351 -177.691 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.51 -49.92 67.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -179.531 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.541 HD12 HG11 ' A' ' 56' ' ' VAL . 3.3 tm? -65.46 -51.68 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.153 . . . . 0.0 109.277 -178.115 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.54 -49.71 35.14 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.308 -179.888 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 20.2 mttm -53.86 -39.32 65.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.342 -178.758 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.44 -41.67 93.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 109.281 -177.821 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.13 -44.63 96.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.468 1.105 . . . . 0.0 109.369 179.108 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 -65.33 -39.12 92.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 110.284 -177.45 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 9.3 mm-40 -56.56 -36.91 69.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.301 178.839 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.4 -33.16 28.78 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.398 1.061 . . . . 0.0 109.226 -178.635 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.2 59.83 0.72 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.481 1.113 . . . . 0.0 110.983 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -127.68 170.96 12.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.393 0.701 . . . . 0.0 109.291 -178.451 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 31.5 tt0 -107.39 120.79 43.14 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.449 HG12 ' N ' ' A' ' 118' ' ' GLU . 84.9 t -113.6 162.28 11.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -178.041 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.449 ' N ' HG12 ' A' ' 117' ' ' VAL . 22.9 tt0 -136.04 131.47 34.96 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 110.297 177.775 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 83.9 t -108.85 124.7 65.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.175 -178.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 10.5 tptt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 109.267 179.229 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -150.08 66.93 0.97 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.301 179.9 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 -104.71 169.59 8.37 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.53 1.144 . . . . 0.0 110.282 179.428 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 14.5 mt-10 -86.42 117.28 25.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 16.2 ttpt -100.78 97.42 8.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.229 -179.903 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 32.8 p -115.56 -8.29 12.14 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.478 1.111 . . . . 0.0 110.359 179.694 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 50.2 mt-10 -84.98 110.37 18.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.448 1.092 . . . . 0.0 110.331 -178.736 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 4.6 m-85 -116.43 163.7 15.66 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.4 1.063 . . . . 0.0 111.035 178.841 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -103.34 141.21 36.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.605 1.191 . . . . 0.0 109.273 178.567 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.442 HG11 HD12 ' A' ' 106' ' ' LEU . 70.4 t -107.23 110.95 33.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 -178.676 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 74.5 mt -108.66 148.22 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.311 179.888 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.41 HD13 ' C ' ' A' ' 58' ' ' LEU . 3.1 tm? -105.37 115.14 29.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 109.343 175.622 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.5 mtpm? -87.7 -61.19 1.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -176.474 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.18 127.59 26.57 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.1 . . . . 0.0 109.321 -178.603 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.414 ' HA ' HG21 ' A' ' 68' ' ' VAL . . . -65.38 -26.33 67.96 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.439 1.087 . . . . 0.0 109.245 179.027 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.1 -159.09 46.88 Favored Glycine 0 CA--C 1.528 0.891 0 O-C-N 124.493 1.12 . . . . 0.0 111.082 -179.036 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.47 37.19 0.9 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -177.554 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -154.01 57.98 0.72 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.575 1.172 . . . . 0.0 109.342 -179.11 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 7.6 ttpt -63.62 -26.36 68.64 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.444 1.09 . . . . 0.0 109.374 -178.406 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 51.9 t -64.5 -45.34 95.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.262 -177.671 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.62 -42.24 71.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 109.273 -177.876 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.484 ' O ' HG23 ' A' ' 72' ' ' VAL . 70.6 t -57.9 -58.94 4.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 -179.409 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 44.6 mt -49.69 -36.67 11.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.425 1.078 . . . . 0.0 109.387 -177.131 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 43.6 mttm -65.22 -53.55 42.77 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.46 1.1 . . . . 0.0 109.256 179.466 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.46 -41.96 70.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.412 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.637 HG22 HD21 ' A' ' 94' ' ' LEU . 89.8 t -60.07 -70.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.373 0 O-C-N 124.422 1.076 . . . . 0.0 109.32 -179.525 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 64.3 mtp85 -47.11 -33.26 4.89 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 110.272 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.19 -35.06 60.81 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.523 1.139 . . . . 0.0 111.068 -177.704 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.86 -23.52 28.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.292 -176.699 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.409 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 73.1 p -119.89 -76.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 110.369 -177.856 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.409 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.6 22.3 4.06 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.436 1.085 . . . . 0.0 111.019 -178.144 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 80.1 mt -68.89 153.46 43.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.572 0.807 . . . . 0.0 109.288 -179.885 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.72 145.16 24.95 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.452 1.095 . . . . 0.0 110.941 179.21 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 79' ' ' GLY . 3.8 tp -40.28 -48.4 2.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 0.777 . . . . 0.0 109.268 179.884 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 19.1 tptp -59.73 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 0.0 109.375 -178.866 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.2 -47.88 3.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 -177.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.32 -47.07 87.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -177.553 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 6.2 tppt? -56.1 -55.16 36.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.435 1.084 . . . . 0.0 109.303 -179.384 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -55.31 -48.74 73.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 -177.753 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.81 -59.47 3.54 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.507 1.13 . . . . 0.0 109.314 -178.55 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 42.1 t -58.78 -39.65 77.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -176.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -70.85 -14.63 62.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 -177.136 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 63.9 m -107.11 20.86 18.41 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.507 1.129 . . . . 0.0 110.044 -178.19 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.527 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -58.04 152.19 41.23 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.546 1.154 . . . . 0.0 109.235 178.796 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.527 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.03 159.41 98.02 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 121.021 -2.491 . . . . 0.0 110.938 0.301 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -154.8 145.13 22.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -178.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -76.33 138.81 40.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 177.361 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.637 HD21 HG22 ' A' ' 72' ' ' VAL . 11.1 mp -110.07 -31.35 7.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.176 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.4 mtpt -146.79 148.48 31.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 179.834 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 43.5 mt-10 -122.8 128.66 50.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.442 1.088 . . . . 0.0 110.335 -179.673 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 41.34 77.39 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.453 1.096 . . . . 0.0 110.984 179.164 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 17.9 m -119.26 164.51 15.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 0.76 . . . . 0.0 109.348 179.046 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.8 p -57.65 141.96 46.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.45 1.094 . . . . 0.0 110.009 -178.888 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 16.2 tttp -54.1 -44.38 71.18 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.569 1.168 . . . . 0.0 109.313 -179.499 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 49.7 m-20 -55.14 -39.81 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.307 -177.128 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 55.8 m-20 -72.92 -32.45 65.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.522 1.139 . . . . 0.0 109.363 -177.901 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.7 -49.3 71.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.249 -178.732 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.24 -28.04 64.94 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.477 1.111 . . . . 0.0 110.297 -178.17 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -67.98 -50.89 52.97 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.458 1.099 . . . . 0.0 109.279 -179.22 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.659 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.5 tm? -67.28 -44.47 79.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 1.077 . . . . 0.0 109.276 -178.421 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 25.3 ttpp -55.64 -50.23 70.75 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.447 1.092 . . . . 0.0 109.331 -179.393 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 13.9 mmmt -53.44 -40.38 65.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.272 -178.187 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.65 -41.91 92.01 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -176.289 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.72 -45.23 90.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.301 179.521 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.0 mt-10 -64.59 -39.04 93.02 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.529 1.143 . . . . 0.0 110.267 -177.889 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 -56.49 -36.45 69.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 110.384 178.724 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.1 -29.15 34.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.093 . . . . 0.0 109.331 -178.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.23 22.12 8.45 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.531 1.144 . . . . 0.0 110.982 179.433 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -90.77 167.08 12.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 0.786 . . . . 0.0 109.317 -179.463 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 33.5 tt0 -107.08 122.35 46.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.221 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.454 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.12 161.25 8.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.38 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.454 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 7.5 tp10 -139.09 129.37 25.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 177.764 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 40.1 t -104.82 124.11 59.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 178.317 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 68.1 mttt . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -179.965 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.45 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 68.99 59.34 0.35 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.423 1.077 . . . . 0.0 109.361 179.833 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -110.11 163.62 13.42 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 110.237 -179.589 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -84.69 76.46 10.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.43 1.081 . . . . 0.0 110.314 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 84.0 tttt -106.71 103.48 12.94 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.346 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 80.9 p -131.7 23.91 4.68 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.533 1.145 . . . . 0.0 110.424 179.66 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 48.2 mt-10 -131.0 90.09 2.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 -179.156 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 71.4 m-85 -108.17 142.79 37.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.606 1.191 . . . . 0.0 111.061 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -111.34 134.79 52.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.362 1.039 . . . . 0.0 109.274 179.623 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.432 ' C ' HD12 ' A' ' 57' ' ' ILE . 48.7 t -109.67 114.21 46.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 0.0 109.368 -179.484 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.432 HD12 ' C ' ' A' ' 56' ' ' VAL . 1.7 mp -105.96 147.09 11.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.441 1.088 . . . . 0.0 109.238 179.869 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.471 HD13 ' C ' ' A' ' 58' ' ' LEU . 3.4 tm? -102.49 115.08 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 177.248 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.7 mmmt -89.05 -61.65 1.66 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 109.304 -176.843 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.71 128.17 22.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.286 -178.704 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.91 -25.91 68.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 179.017 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.81 -154.56 45.36 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.485 1.116 . . . . 0.0 110.867 -179.208 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.03 38.7 0.97 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.526 0.78 . . . . 0.0 109.332 -178.092 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -154.53 55.65 0.69 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.111 . . . . 0.0 109.338 179.903 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -61.34 -26.45 67.83 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.537 1.148 . . . . 0.0 109.338 -178.069 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -63.63 -62.84 1.01 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.153 . . . . 0.0 109.33 -177.045 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.0 -44.07 70.56 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -177.886 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 48.6 t -56.18 -62.89 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.578 1.173 . . . . 0.0 109.294 -179.021 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 24.3 mt -48.73 -36.52 7.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.179 . . . . 0.0 109.231 -177.379 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 85.3 mttt -65.51 -52.62 51.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.276 -179.16 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -56.13 -44.11 78.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 -179.817 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.945 HG22 HD21 ' A' ' 94' ' ' LEU . 88.6 t -57.41 -71.39 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -48.98 -32.12 8.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 110.323 -178.912 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.09 -31.62 63.96 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.49 1.119 . . . . 0.0 110.99 -177.141 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.19 -21.69 25.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.739 . . . . 0.0 109.344 -177.187 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 74.8 p -118.05 -74.56 0.6 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.088 . . . . 0.0 110.327 -177.796 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.19 20.74 4.31 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.482 1.114 . . . . 0.0 111.038 -177.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 59.6 mt -70.02 154.03 42.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 0.72 . . . . 0.0 109.331 179.216 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.7 145.47 24.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.555 1.159 . . . . 0.0 110.982 179.361 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 6.6 tp -40.73 -48.94 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 0.785 . . . . 0.0 109.299 179.638 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -59.11 -65.36 0.68 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.167 . . . . 0.0 109.323 -179.615 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 23.1 mt-10 -40.58 -46.39 2.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.566 1.166 . . . . 0.0 110.331 -177.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -62.94 -47.25 84.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -177.899 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 24.3 ttpt -56.82 -54.27 48.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.589 1.181 . . . . 0.0 109.336 -179.757 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -54.87 -48.7 72.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -178.093 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.9 tt -47.88 -59.3 3.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.542 1.151 . . . . 0.0 109.248 -179.755 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 46.9 t -58.63 -39.21 75.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -177.2 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 77.8 mt-10 -70.58 -15.37 62.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.396 1.06 . . . . 0.0 110.268 -176.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 66.4 p -106.15 20.99 18.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.583 1.177 . . . . 0.0 109.968 -178.457 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.8 151.5 4.26 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 0.0 109.234 178.847 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.97 159.56 97.83 Favored 'Cis proline' 0 C--N 1.36 1.144 0 C-N-CA 120.977 -2.51 . . . . 0.0 111.008 -0.191 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.62 159.04 43.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -177.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -92.48 113.38 25.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 177.83 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.945 HD21 HG22 ' A' ' 72' ' ' VAL . 8.3 mt -82.25 -47.63 12.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 109.302 178.755 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 10.6 mtpt -144.8 150.38 37.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.276 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 59.9 mt-10 -133.24 124.63 27.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.399 1.062 . . . . 0.0 110.263 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 56.39 61.37 7.55 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.503 1.127 . . . . 0.0 111.018 178.796 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 31.6 m -118.98 164.96 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.477 0.751 . . . . 0.0 109.259 179.044 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 57.6 p -59.76 142.6 52.91 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.0 -179.366 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -58.82 -41.91 87.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.095 . . . . 0.0 109.326 -178.766 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 81.0 m-20 -58.99 -43.05 91.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -176.835 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -69.64 -40.13 76.72 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.579 1.175 . . . . 0.0 109.246 -178.16 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -60.66 -47.17 87.43 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.507 1.129 . . . . 0.0 109.34 -178.694 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.0 mt-10 -71.55 -30.89 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.276 -176.13 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.61 -51.82 63.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.204 -176.901 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -68.2 -50.54 53.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.477 1.11 . . . . 0.0 109.378 -179.591 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 5.5 ttpt -46.58 -49.2 19.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.431 1.082 . . . . 0.0 109.268 179.289 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 31.7 mttp -56.8 -40.8 76.61 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.589 1.18 . . . . 0.0 109.294 -176.912 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.64 -44.76 85.44 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.228 -177.553 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 8.4 mp -64.36 -40.13 95.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.589 1.181 . . . . 0.0 109.272 -178.525 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 44.1 mt-10 -65.68 -43.07 90.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.103 . . . . 0.0 110.355 -179.876 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 29.7 mt-10 -56.0 -33.72 65.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 178.723 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -81.62 -21.89 37.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.541 1.151 . . . . 0.0 109.351 -178.07 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 96.91 57.83 1.07 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.55 1.156 . . . . 0.0 110.992 178.577 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.53 150.02 51.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 0.752 . . . . 0.0 109.296 177.859 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 42.0 tt0 -89.75 119.18 29.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.333 -179.337 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 16.0 t -115.21 159.79 14.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -128.72 133.08 48.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 110.342 177.742 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 21.2 t -117.12 112.54 39.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.537 1.148 . . . . 0.0 109.27 179.402 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.9 ptmm? . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 0.0 109.351 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -88.86 69.91 8.62 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 -179.731 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 75.5 mt-10 -107.92 154.46 21.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.603 1.189 . . . . 0.0 110.301 -179.807 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 7.3 mt-10 -108.03 116.19 31.5 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 110.361 179.643 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.86 61.97 1.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.401 1.063 . . . . 0.0 109.36 179.444 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 32.5 p -131.01 33.97 4.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.414 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 -115.47 105.13 12.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 110.24 179.816 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 78.7 m-85 -144.6 138.79 27.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.971 -179.814 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -107.34 134.58 50.19 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.697 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.636 HG11 HD12 ' A' ' 106' ' ' LEU . 78.0 t -108.24 111.64 36.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.104 . . . . 0.0 109.318 -179.663 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 6.6 mt -107.28 148.06 11.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.341 178.913 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.446 HD13 ' C ' ' A' ' 58' ' ' LEU . 3.3 tm? -104.34 113.29 26.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 177.201 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 6.9 mttp -87.85 -57.76 2.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 109.234 -175.728 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.38 126.51 21.2 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 -177.531 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.16 -25.33 67.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 178.347 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.43 -156.71 48.72 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 -178.471 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.79 38.56 0.95 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 109.344 -178.46 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.428 ' O ' HG23 ' A' ' 68' ' ' VAL . 10.3 t-20 -152.24 55.37 0.82 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.244 -179.829 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 2.8 ttmm -59.75 -29.62 68.29 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.559 1.162 . . . . 0.0 109.23 -178.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.2 t -64.08 -60.42 2.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -177.284 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.85 -42.66 72.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -178.329 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.428 HG23 ' O ' ' A' ' 64' ' ' ASN . 54.2 t -57.42 -60.83 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.476 1.11 . . . . 0.0 109.298 -178.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 39.4 mt -49.51 -36.52 10.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 109.226 -177.077 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 92.7 mttt -65.51 -53.81 37.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.391 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.39 -42.55 70.54 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.693 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.489 HG22 HD21 ' A' ' 94' ' ' LEU . 64.8 t -59.06 -70.73 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 109.244 -178.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 5.2 ttp180 -47.58 -33.55 6.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -178.641 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.46 -34.17 60.62 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.495 1.122 . . . . 0.0 110.97 -177.58 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.33 -22.65 28.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.439 0.729 . . . . 0.0 109.257 -176.481 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.6 p -118.51 -76.25 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.441 1.088 . . . . 0.0 110.336 -177.543 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.63 21.33 4.34 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.392 1.057 . . . . 0.0 111.005 -178.194 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 85.2 mt -69.78 154.59 41.76 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 0.767 . . . . 0.0 109.331 178.597 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.23 144.24 24.73 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.528 1.143 . . . . 0.0 110.995 178.649 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.3 tt -40.55 -48.17 2.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 0.748 . . . . 0.0 109.255 -179.429 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 13.3 tttp -59.84 -66.39 0.53 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.133 . . . . 0.0 109.39 -179.099 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 64.9 mm-40 -41.25 -47.98 3.48 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 110.295 -177.471 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.42 -47.14 87.12 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 109.286 -177.52 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 70.0 tttt -56.97 -54.3 48.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.12 . . . . 0.0 109.285 -179.319 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -52.92 -44.28 66.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.582 1.176 . . . . 0.0 109.354 -178.615 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.7 tt -53.92 -54.05 44.18 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -177.323 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 98.8 t -58.65 -42.39 84.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 -177.566 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -75.62 -7.22 53.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.319 -176.768 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 62.2 m -107.73 17.12 22.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.076 -179.812 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.533 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -55.18 150.06 23.04 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.327 179.199 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.533 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.91 156.87 99.88 Favored 'Cis proline' 0 C--N 1.36 1.173 0 C-N-CA 120.985 -2.506 . . . . 0.0 110.978 -0.507 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -148.51 138.39 22.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.302 -178.799 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.5 127.13 31.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 177.709 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.489 HD21 HG22 ' A' ' 72' ' ' VAL . 8.8 mt -92.5 -40.19 10.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.44 1.088 . . . . 0.0 109.31 178.176 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.96 148.73 34.13 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.502 1.127 . . . . 0.0 109.347 -179.888 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 70.7 mt-10 -122.58 129.39 51.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 -179.344 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.67 77.31 0.07 OUTLIER Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.514 1.134 . . . . 0.0 111.029 179.216 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 27.5 m -124.38 168.37 17.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.435 0.727 . . . . 0.0 109.338 178.585 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 93.1 p -58.91 140.83 54.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.433 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 83.4 tttt -55.41 -44.09 75.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 109.326 -179.785 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.25 -39.13 69.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.594 1.184 . . . . 0.0 109.345 -177.185 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 62.1 m-20 -73.71 -33.56 64.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.228 -178.52 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.93 -49.61 69.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -178.476 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -69.43 -32.11 70.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 110.277 -177.633 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -63.42 -49.14 74.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.554 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.672 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.4 tm? -67.94 -43.74 78.41 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.466 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 77.1 tttt -53.73 -51.59 62.84 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 109.291 -179.361 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.442 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.36 -38.29 68.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.152 . . . . 0.0 109.25 -177.166 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . 0.442 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -63.8 -44.79 92.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.09 . . . . 0.0 109.254 -177.579 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.65 -43.81 95.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.578 1.174 . . . . 0.0 109.392 -179.874 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 49.4 mt-10 -62.54 -41.25 98.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 -178.263 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.2 mm-40 -55.97 -36.26 67.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.343 178.352 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.0 -30.67 39.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.369 -179.185 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.46 21.46 8.77 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.551 1.157 . . . . 0.0 111.026 179.307 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -92.55 155.93 17.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 0.786 . . . . 0.0 109.319 -179.858 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -96.22 120.91 37.35 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.353 -179.89 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.461 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.1 t -110.81 161.61 9.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.393 1.058 . . . . 0.0 109.283 -179.065 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.461 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 30.4 tt0 -130.4 132.84 45.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.145 . . . . 0.0 110.315 178.699 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 95.5 t -109.97 122.89 65.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.351 -179.848 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 7.1 mttt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.402 1.064 . . . . 0.0 109.255 -179.634 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -158.42 89.25 0.97 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.483 1.114 . . . . 0.0 109.237 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 50.0 mt-10 -120.63 169.24 10.56 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.507 1.13 . . . . 0.0 110.325 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 12.1 mt-10 -93.74 155.09 17.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.364 -179.801 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -132.89 70.09 1.47 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.339 179.42 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 22.0 p -126.2 34.57 4.82 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.492 1.12 . . . . 0.0 110.433 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -132.67 88.67 2.55 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 1.082 . . . . 0.0 110.249 -179.437 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 55.5 m-85 -107.16 145.31 32.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.707 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -110.01 130.81 55.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.103 . . . . 0.0 109.339 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.496 HG21 ' HA ' ' A' ' 103' ' ' ALA . 78.2 t -106.16 112.16 38.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -178.851 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 10.3 mt -107.19 147.75 12.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.352 178.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.431 ' HB2' HD11 ' A' ' 94' ' ' LEU . 16.3 tp -105.18 116.84 32.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.652 1.22 . . . . 0.0 109.263 177.381 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -88.26 -60.48 1.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.575 1.172 . . . . 0.0 109.357 -176.603 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.04 126.05 24.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 109.238 -178.262 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.82 -26.01 66.72 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 178.344 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.27 -154.01 45.57 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.454 1.096 . . . . 0.0 111.033 -178.608 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.87 38.97 1.0 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.582 0.813 . . . . 0.0 109.313 -177.332 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 6.3 t-20 -153.77 54.96 0.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.286 -179.37 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.523 ' NZ ' ' OE2' ' A' ' 88' ' ' GLU . 10.3 ttpt -61.63 -25.77 67.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.291 -179.156 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.4 t -65.69 -62.23 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.318 -178.308 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.73 -43.31 72.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.323 -178.161 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 44.8 t -56.36 -60.21 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 -178.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 45.4 mt -50.44 -35.75 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.291 -177.199 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 23.0 mtpp -66.61 -53.2 36.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 109.353 -179.443 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.61 -43.56 72.33 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.548 1.155 . . . . 0.0 109.336 -179.1 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 63.8 t -66.59 -38.0 80.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.531 1.144 . . . . 0.0 109.328 -179.091 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -48.77 79.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.146 . . . . 0.0 110.284 -178.657 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -66.34 -37.68 93.01 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.512 1.132 . . . . 0.0 111.077 179.636 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -65.46 -35.51 81.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -176.535 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.427 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 59.4 p -118.51 -77.78 0.58 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.422 -177.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.427 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.76 22.95 3.48 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.449 1.093 . . . . 0.0 110.979 -177.891 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 36.4 mt -69.71 154.71 41.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 0.778 . . . . 0.0 109.375 178.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.75 144.61 26.18 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.489 1.118 . . . . 0.0 111.026 179.085 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 1.8 tt -41.1 -47.05 3.11 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 0.0 109.323 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.35 -66.6 0.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -178.889 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -41.6 -45.25 3.29 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 0.0 110.295 -178.311 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.36 -46.75 85.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -177.785 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 77.7 tttt -55.72 -55.1 36.27 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.536 1.147 . . . . 0.0 109.268 -179.574 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 14.6 m-20 -56.67 -48.11 78.34 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.503 1.127 . . . . 0.0 109.228 -177.882 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.0 tt -48.96 -59.43 3.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.3 t -58.95 -39.14 77.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.527 1.142 . . . . 0.0 109.335 -176.766 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . 0.523 ' OE2' ' NZ ' ' A' ' 65' ' ' LYS . 12.4 mm-40 -70.5 -15.76 62.83 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.439 1.087 . . . . 0.0 110.28 -176.337 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 50.5 m -105.03 20.29 19.11 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.397 1.06 . . . . 0.0 110.001 -178.16 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.541 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -48.69 151.15 2.18 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.081 . . . . 0.0 109.293 178.36 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.541 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.94 99.3 Favored 'Cis proline' 0 C--N 1.359 1.102 0 C-N-CA 121.046 -2.481 . . . . 0.0 110.993 -0.447 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -137.16 156.52 48.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 109.375 -177.802 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.39 115.14 27.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 177.066 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.431 HD11 ' HB2' ' A' ' 58' ' ' LEU . 31.2 mt -81.92 -48.34 11.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.582 1.176 . . . . 0.0 109.331 -179.631 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 16.0 mtmt -144.45 152.28 40.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.516 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -133.52 125.26 28.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 110.273 -178.341 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 60.43 57.6 18.23 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.466 1.104 . . . . 0.0 110.916 178.156 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -115.26 161.84 13.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.464 0.744 . . . . 0.0 109.345 178.677 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 85.9 p -57.15 142.99 40.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.042 179.671 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.0 tmtt? -56.78 -44.01 81.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.572 1.17 . . . . 0.0 109.391 -178.915 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 4.1 m-20 -55.96 -38.66 70.66 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -177.241 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 71.0 m-20 -71.95 -41.99 67.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.293 -178.347 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . 0.496 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -58.75 -46.55 87.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.311 -179.535 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 7.8 tm-20 -68.87 -39.8 79.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 110.285 -177.228 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -55.19 -49.45 71.87 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -176.263 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 16.4 tp -69.94 -38.23 76.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.357 -177.562 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 44.3 tttt -54.85 -50.99 67.27 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.151 . . . . 0.0 109.335 179.882 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.49 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 0.0 OUTLIER -55.33 -40.69 71.48 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.493 1.121 . . . . 0.0 109.401 -178.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . 0.49 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.52 -40.02 94.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -178.488 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.46 -44.79 95.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.249 179.485 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 78.6 mt-10 -69.26 -34.24 74.47 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 110.289 -176.434 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.9 mm-40 -58.08 -39.29 78.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.447 1.092 . . . . 0.0 110.344 178.224 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.07 -30.48 31.29 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.426 1.079 . . . . 0.0 109.242 -178.563 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 103.31 59.99 0.71 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.527 1.142 . . . . 0.0 110.982 179.583 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.38 159.1 37.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 0.744 . . . . 0.0 109.341 -179.591 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 40.0 tt0 -98.19 121.3 39.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.558 1.161 . . . . 0.0 110.227 -179.623 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 4.1 t -109.1 165.67 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.293 -177.363 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.9 tt0 -136.87 131.89 33.8 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.532 1.145 . . . . 0.0 110.319 176.926 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 61.3 t -108.8 120.63 60.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 178.364 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.1 ttpm? . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 -179.799 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -168.63 102.71 0.41 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.6 1.188 . . . . 0.0 109.298 -179.79 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -87.2 167.24 14.3 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 110.312 -179.918 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -88.48 113.94 24.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 110.342 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.427 ' O ' ' CG ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -103.48 76.42 1.41 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 45.9 p -132.18 33.44 3.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.573 1.171 . . . . 0.0 110.339 179.819 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 69.8 mt-10 -132.43 88.29 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.293 -179.195 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 90.8 m-85 -115.82 147.97 40.42 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.945 179.187 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -107.58 143.28 36.24 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.354 179.89 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.808 HG11 HD12 ' A' ' 106' ' ' LEU . 58.6 t -112.89 112.19 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.425 1.078 . . . . 0.0 109.289 -179.767 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 4.1 mt -108.74 148.15 12.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.37 179.628 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.453 ' HB2' HD11 ' A' ' 94' ' ' LEU . 4.9 tp -107.04 117.2 33.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 109.298 177.481 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 18.7 mmtt -98.59 -47.8 5.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -175.641 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.575 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -134.09 129.24 35.7 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.54 1.15 . . . . 0.0 109.359 -178.707 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -74.43 -30.66 62.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.094 . . . . 0.0 109.304 179.248 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.46 -165.75 48.66 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.463 1.102 . . . . 0.0 111.038 -178.506 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -88.96 37.27 0.84 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.575 0.809 . . . . 0.0 109.332 -177.382 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -153.78 55.71 0.73 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 -179.486 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 3.6 ttpp -64.61 -30.68 71.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.302 -177.517 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 60.9 t -56.04 -51.16 64.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.151 . . . . 0.0 109.319 -178.512 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -67.8 -35.69 79.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.283 -176.71 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 41.7 t -58.91 -60.97 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.216 -179.595 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 31.9 mt -49.29 -36.57 9.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 -178.194 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.3 mtpp -65.03 -52.83 53.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.47 1.106 . . . . 0.0 109.25 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.03 -41.4 71.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.533 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 80.1 t -61.26 -68.79 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.397 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -48.04 -33.53 8.15 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.418 1.074 . . . . 0.0 110.291 -178.927 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.33 -31.11 63.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 -176.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.96 -22.75 24.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.326 -177.011 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.3 p -120.73 -74.76 0.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 0.0 110.451 -177.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 117.1 22.01 4.33 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -177.806 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 56.2 mt -69.56 153.87 42.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 0.799 . . . . 0.0 109.257 179.171 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.24 144.01 25.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.395 1.059 . . . . 0.0 110.973 179.37 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.56 -47.68 2.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 0.798 . . . . 0.0 109.295 -179.879 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -59.5 -66.13 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.328 -179.497 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -40.63 -47.83 2.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 110.327 -178.173 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.74 -47.04 87.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 -177.79 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 15.6 ttpt -56.39 -55.27 35.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 109.306 -179.593 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -55.74 -47.38 77.05 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.47 1.106 . . . . 0.0 109.268 -177.832 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.2 tt -49.07 -59.54 3.54 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 -179.464 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.8 t -58.49 -39.38 74.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.372 -177.047 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -71.64 -15.28 62.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.255 -176.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 75.5 m -104.56 20.3 18.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 0.0 110.095 -178.015 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.543 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.07 150.88 3.84 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.061 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.543 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -75.0 157.95 99.31 Favored 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 120.982 -2.507 . . . . 0.0 111.036 -0.283 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -138.71 159.02 43.14 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.293 -179.101 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -93.76 115.39 27.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.148 . . . . 0.0 109.341 178.701 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.453 HD11 ' HB2' ' A' ' 58' ' ' LEU . 77.5 mt -84.65 -44.54 13.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.449 1.093 . . . . 0.0 109.25 178.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 2.1 mmmm -137.46 154.53 49.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.436 1.085 . . . . 0.0 109.339 -178.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 40.9 mt-10 -132.14 124.05 28.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.58 1.175 . . . . 0.0 110.25 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.1 70.79 0.52 Allowed Glycine 0 CA--C 1.532 1.125 0 O-C-N 124.559 1.162 . . . . 0.0 110.911 179.119 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 13.8 m -118.01 162.1 16.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.533 0.784 . . . . 0.0 109.287 178.448 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.4 p -58.07 143.09 44.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.426 1.079 . . . . 0.0 110.014 179.772 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -49.92 -47.86 52.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.467 1.104 . . . . 0.0 109.277 -179.408 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -54.91 -41.81 71.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.33 -175.869 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -69.3 -34.46 74.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.451 1.095 . . . . 0.0 109.316 -177.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.59 -48.64 71.63 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.527 1.142 . . . . 0.0 109.337 -179.646 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -69.48 -27.99 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.16 . . . . 0.0 110.272 -177.182 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -68.75 -51.37 42.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.526 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.808 HD12 HG11 ' A' ' 56' ' ' VAL . 2.7 tm? -64.75 -45.24 87.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.222 -179.015 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 21.1 ttpp -54.62 -48.26 72.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 -179.756 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 47.3 mttt -54.35 -41.75 69.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -178.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -61.52 -44.87 96.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 109.267 -178.29 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -60.84 -43.54 98.16 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.411 1.069 . . . . 0.0 109.362 179.774 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -67.45 -36.86 82.02 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.393 1.058 . . . . 0.0 110.299 -177.041 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -57.03 -37.75 72.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 110.255 179.36 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.06 -30.82 31.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.512 1.132 . . . . 0.0 109.304 -179.446 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.55 59.99 0.74 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.556 1.16 . . . . 0.0 110.953 179.753 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.02 166.65 17.98 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 0.745 . . . . 0.0 109.397 -179.169 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . 0.575 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 26.0 tt0 -103.97 120.38 40.92 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.449 1.093 . . . . 0.0 110.335 -179.345 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.425 HG12 ' N ' ' A' ' 118' ' ' GLU . 18.9 t -108.26 164.78 5.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.419 1.074 . . . . 0.0 109.271 -177.643 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.425 ' N ' HG12 ' A' ' 117' ' ' VAL . 4.5 tt0 -134.32 130.72 37.42 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 176.235 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 92.0 t -106.95 122.74 61.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 179.208 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.9 mttt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.274 -179.066 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 41.59 58.52 2.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.572 1.17 . . . . 0.0 109.291 -179.57 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 8.4 mm-40 -129.99 144.74 51.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.441 1.088 . . . . 0.0 110.347 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -112.07 123.78 50.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 110.321 -179.937 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.51 87.71 2.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.308 -179.859 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 5.9 p -112.42 -5.19 14.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.579 1.175 . . . . 0.0 110.379 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 37.5 mt-10 -117.03 121.73 42.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.4 m-85 -107.16 155.61 19.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.436 1.085 . . . . 0.0 111.034 -178.704 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -108.85 135.09 50.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.568 1.168 . . . . 0.0 109.322 178.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.498 HG11 HD12 ' A' ' 106' ' ' LEU . 88.3 t -106.8 109.61 28.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -178.859 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.5 mp -109.29 147.72 13.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.441 1.088 . . . . 0.0 109.297 178.597 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 10.8 tp -105.97 119.12 38.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 177.319 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 16.1 mtmt -92.25 -61.4 1.62 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.158 . . . . 0.0 109.335 -177.134 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -136.36 129.78 31.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.581 1.175 . . . . 0.0 109.263 -178.296 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.3 -25.47 66.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 178.442 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.21 -159.13 42.86 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.474 1.109 . . . . 0.0 111.055 -179.003 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.62 34.71 0.82 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 0.774 . . . . 0.0 109.311 -176.534 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -154.21 59.97 0.71 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.56 1.163 . . . . 0.0 109.38 -179.466 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 5.8 ttpt -63.08 -32.19 73.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.355 -176.818 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 49.1 t -64.95 -46.31 92.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.538 1.149 . . . . 0.0 109.362 -176.615 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.36 -30.99 72.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 109.182 -178.652 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.6 ' O ' HG23 ' A' ' 72' ' ' VAL . 43.0 t -80.0 -34.78 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.502 1.126 . . . . 0.0 109.312 -176.599 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 18.3 mt -63.88 -46.62 93.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.408 0 O-C-N 124.402 1.063 . . . . 0.0 109.348 -176.667 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 41.9 pttt -66.05 -50.17 65.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.365 -179.551 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.62 -41.09 69.58 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.135 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.6 HG23 ' O ' ' A' ' 68' ' ' VAL . 18.5 t -60.74 -70.8 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 1.8 ttp180 -46.2 -34.45 4.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.269 -178.827 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -74.69 -33.77 55.0 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.46 1.1 . . . . 0.0 110.996 -177.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.52 -25.12 45.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -177.6 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.9 p -112.68 -75.8 0.6 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.447 1.092 . . . . 0.0 110.457 -177.386 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.81 12.92 4.76 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.473 1.108 . . . . 0.0 110.903 -178.685 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.3 mt -70.18 154.91 41.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 0.767 . . . . 0.0 109.29 178.431 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . 0.418 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -52.59 141.14 28.13 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.476 1.11 . . . . 0.0 110.944 179.728 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . 0.418 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.1 tp -39.02 -46.44 1.36 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.53 0.782 . . . . 0.0 109.354 -179.582 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 10.7 tptm -59.4 -68.28 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 109.238 -179.464 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 2.2 mp0 -39.99 -47.89 2.31 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.483 1.115 . . . . 0.0 110.269 -178.58 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . 0.411 ' O ' HG23 ' A' ' 87' ' ' VAL . . . -60.23 -47.81 84.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.306 -177.106 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttt -57.06 -54.57 45.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.438 1.086 . . . . 0.0 109.332 -179.555 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -52.11 -45.51 64.91 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.477 1.11 . . . . 0.0 109.28 -178.747 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 8.8 tt -53.36 -54.9 29.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.292 -178.54 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . 0.411 HG23 ' O ' ' A' ' 83' ' ' ALA . 58.7 t -58.23 -42.18 82.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 0.0 109.269 -178.452 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -75.12 -8.18 55.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 110.334 -176.542 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 68.4 m -106.61 19.97 19.7 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.411 1.069 . . . . 0.0 110.001 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.555 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.27 147.95 73.94 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.557 1.16 . . . . 0.0 109.296 179.598 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.555 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.98 156.55 99.91 Favored 'Cis proline' 0 C--N 1.359 1.131 0 C-N-CA 121.069 -2.471 . . . . 0.0 110.978 0.417 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -152.4 141.95 21.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 -178.938 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -72.56 130.4 40.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.412 1.07 . . . . 0.0 109.294 177.833 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 8.0 mt -95.37 -41.39 9.03 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 178.457 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.3 mmmt -140.34 154.32 46.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.125 . . . . 0.0 109.263 -179.851 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 41.4 mt-10 -127.77 125.46 39.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 110.295 -179.057 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 40.79 78.87 0.05 OUTLIER Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.604 1.19 . . . . 0.0 111.007 179.436 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.6 m -125.32 169.12 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 0.794 . . . . 0.0 109.325 178.637 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 87.8 p -59.96 139.6 57.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.01 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.26 -44.64 61.82 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.428 1.08 . . . . 0.0 109.264 -179.58 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -54.71 -42.52 71.6 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.41 1.069 . . . . 0.0 109.319 -176.742 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 78.7 m-20 -66.28 -37.8 86.29 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.547 1.155 . . . . 0.0 109.276 -178.785 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -62.19 -48.19 81.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.233 179.254 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 49.5 tt0 -67.78 -26.59 66.17 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.571 1.169 . . . . 0.0 110.268 -177.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -70.88 -51.47 26.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.554 1.158 . . . . 0.0 109.322 -179.659 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.606 ' C ' HD13 ' A' ' 106' ' ' LEU . 2.8 tm? -65.15 -46.45 80.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 -178.545 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 29.7 tttm -54.47 -50.36 67.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 0.0 109.357 -178.763 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 29.3 mtpt -51.94 -40.97 61.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 0.0 109.251 -178.618 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.72 -40.08 88.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 0.0 109.254 -177.042 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.25 -47.3 80.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.668 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 20.1 mt-10 -67.12 -36.67 82.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.573 1.171 . . . . 0.0 110.278 -176.416 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -57.91 -38.06 75.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 110.272 179.173 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.16 -32.16 30.14 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.561 1.163 . . . . 0.0 109.319 -178.787 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 104.63 60.0 0.67 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 -179.722 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.02 164.85 22.34 Favored 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.533 0.784 . . . . 0.0 109.371 -178.21 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -102.79 122.56 44.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.433 1.083 . . . . 0.0 110.285 -179.168 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.447 HG12 ' N ' ' A' ' 118' ' ' GLU . 21.6 t -112.61 165.26 7.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.324 -177.796 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.447 ' N ' HG12 ' A' ' 117' ' ' VAL . 12.7 tt0 -134.5 130.81 37.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.271 177.076 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 59.2 t -112.91 122.22 66.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.565 1.166 . . . . 0.0 109.206 179.409 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 33.8 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.315 -179.351 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.378 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -80.38 81.51 6.62 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.599 1.187 . . . . 0.0 109.287 179.843 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 12.8 mm-40 -67.17 169.34 8.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.645 1.216 . . . . 0.0 110.218 -179.918 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -85.21 148.7 25.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.251 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.45 93.26 3.6 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.544 1.152 . . . . 0.0 109.184 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 47.4 p -137.82 16.68 2.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 110.382 -179.446 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 41.7 mt-10 -140.05 98.47 3.46 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 -178.2 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 52.1 m-85 -115.4 152.51 32.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.593 1.183 . . . . 0.0 110.958 -179.902 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -105.96 139.43 40.51 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.617 1.198 . . . . 0.0 109.269 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 99.3 t -107.07 108.94 26.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.137 . . . . 0.0 109.277 179.14 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.9 mp -108.66 146.72 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.352 178.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 58.4 tp -107.66 118.28 36.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.578 1.174 . . . . 0.0 109.35 178.491 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 4.0 mtpm? -95.52 -54.56 3.34 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -177.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.65 123.77 17.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 109.185 -178.351 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.26 -26.42 67.34 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.452 1.095 . . . . 0.0 109.339 177.692 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.94 -162.8 48.92 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.541 1.151 . . . . 0.0 111.009 -178.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.92 38.29 0.92 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 0.738 . . . . 0.0 109.213 -177.434 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -154.14 56.8 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.34 -179.863 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -25.8 68.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 109.316 -178.089 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 81.9 t -59.91 -65.59 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 109.342 -177.099 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -55.16 -40.5 70.71 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -177.265 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 24.1 t -56.28 -64.13 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.591 1.182 . . . . 0.0 109.293 -178.591 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 22.2 mt -47.16 -36.36 3.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.279 -176.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 12.1 mtmt -65.33 -53.5 42.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.35 -43.64 71.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.28 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.448 HG22 ' CD2' ' A' ' 94' ' ' LEU . 85.9 t -58.75 -72.25 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.588 1.18 . . . . 0.0 109.347 -178.862 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 70.8 ttt180 -48.17 -33.12 7.93 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.565 1.166 . . . . 0.0 110.311 -178.892 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.79 -34.03 62.77 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.491 1.119 . . . . 0.0 110.955 -177.734 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.78 -22.0 29.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 0.768 . . . . 0.0 109.3 -176.864 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.41 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 78.1 p -118.51 -75.79 0.58 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.56 1.163 . . . . 0.0 110.455 -178.154 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.41 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.34 21.36 4.07 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.465 1.103 . . . . 0.0 110.941 -178.925 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 18.1 mt -70.08 153.89 42.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 0.745 . . . . 0.0 109.251 178.555 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.57 144.55 25.54 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.562 1.164 . . . . 0.0 111.005 179.164 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 79' ' ' GLY . 2.7 tt -40.08 -48.5 2.48 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.47 0.747 . . . . 0.0 109.397 179.882 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 48.6 tttp -59.45 -65.94 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.04 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -41.01 -47.93 3.14 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.596 1.185 . . . . 0.0 110.23 -177.843 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.48 -47.34 86.1 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -177.57 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 51.0 tttp -56.17 -53.94 51.13 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.465 1.103 . . . . 0.0 109.245 -179.26 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 25.6 m-20 -54.55 -47.05 73.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 -177.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -48.94 -59.95 3.17 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.407 1.067 . . . . 0.0 109.293 -179.498 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 89.9 t -58.91 -39.25 77.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.48 1.112 . . . . 0.0 109.231 -176.93 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 29.5 mm-40 -72.36 -14.8 61.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.101 . . . . 0.0 110.294 -176.392 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 33.7 m -103.96 20.53 18.02 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.465 1.103 . . . . 0.0 109.96 -178.031 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.524 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.83 149.4 89.81 Favored Pre-proline 0 C--N 1.324 -0.534 0 O-C-N 124.497 1.123 . . . . 0.0 109.331 179.204 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.524 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.99 154.58 99.77 Favored 'Cis proline' 0 C--N 1.359 1.12 0 C-N-CA 121.003 -2.499 . . . . 0.0 110.968 -1.096 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.13 148.74 20.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.58 1.175 . . . . 0.0 109.228 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -77.29 138.9 39.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.318 176.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.448 ' CD2' HG22 ' A' ' 72' ' ' VAL . 8.4 mp -110.05 -32.57 6.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 109.289 -179.133 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 7.1 mtpt -145.77 148.81 33.36 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.387 1.054 . . . . 0.0 109.289 -179.919 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -127.51 127.36 43.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 110.319 -179.242 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 49.86 68.58 1.34 Allowed Glycine 0 CA--C 1.529 0.914 0 O-C-N 124.482 1.114 . . . . 0.0 111.003 178.111 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.0 m -113.95 161.36 12.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.43 0.723 . . . . 0.0 109.351 177.88 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 80.7 p -57.31 139.99 51.33 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 0.0 110.007 -179.065 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.0 tmtt? -55.71 -45.48 77.87 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.925 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 76.4 m-20 -55.25 -39.75 70.12 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.623 1.202 . . . . 0.0 109.319 -176.643 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -73.14 -33.69 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 109.313 -177.333 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.07 -50.45 64.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.44 1.087 . . . . 0.0 109.395 -179.024 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -71.04 -29.44 65.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 110.293 -176.156 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.45 -51.43 60.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 1.141 . . . . 0.0 109.291 -177.883 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 13.1 tp -69.79 -38.51 76.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.326 -178.867 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . 0.56 ' HA ' HD12 ' A' ' 110' ' ' LEU . 52.9 tttm -56.38 -50.27 72.06 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.605 1.19 . . . . 0.0 109.33 -179.393 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.05 -42.54 72.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.294 -178.747 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.46 -40.4 89.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 -179.219 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 1.113 HD13 HG21 ' A' ' 117' ' ' VAL . 7.5 mt -63.61 -40.83 97.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.608 1.193 . . . . 0.0 109.221 -178.584 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -69.43 -39.24 77.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.33 -179.115 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 17.8 mm-40 -55.22 -34.86 64.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.251 178.861 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.94 -38.06 28.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 109.305 -178.634 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 110.73 57.28 0.49 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.561 1.163 . . . . 0.0 110.978 178.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.76 157.95 40.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 0.772 . . . . 0.0 109.257 179.177 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 38.9 tt0 -103.43 118.93 37.87 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.609 1.193 . . . . 0.0 110.264 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 1.113 HG21 HD13 ' A' ' 110' ' ' LEU . 53.4 t -121.18 140.19 46.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -178.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -105.19 133.29 50.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.587 1.179 . . . . 0.0 110.289 179.841 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 84.7 t -105.89 126.87 61.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.603 1.19 . . . . 0.0 109.335 179.82 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 8.8 ttpt . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 179.925 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -96.19 100.07 11.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 32.5 mt-10 -73.73 161.58 30.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.44 1.087 . . . . 0.0 110.349 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -120.61 135.26 55.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 179.842 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -125.34 74.26 1.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.594 1.183 . . . . 0.0 109.21 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 6.2 p -136.81 31.92 2.73 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.359 1.037 . . . . 0.0 110.414 -179.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 -127.04 84.54 2.27 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 110.21 -178.502 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 92.7 m-85 -114.26 145.51 41.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.434 1.083 . . . . 0.0 111.011 178.712 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -107.75 138.44 43.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.328 179.841 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.747 HG11 HD12 ' A' ' 106' ' ' LEU . 45.7 t -110.3 111.63 37.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.418 1.074 . . . . 0.0 109.322 -179.315 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 2.3 mp -107.41 145.74 14.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.438 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 34.0 tp -102.64 114.17 28.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 176.202 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 13.6 mmmt -91.57 -56.34 3.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.211 -176.381 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.16 126.26 24.48 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.338 -178.277 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.02 -27.78 68.37 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.517 1.135 . . . . 0.0 109.297 178.49 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 79.85 -162.68 47.04 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.446 1.091 . . . . 0.0 110.979 -179.374 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -89.26 37.68 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.416 0.715 . . . . 0.0 109.313 -177.785 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -154.18 58.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 -179.749 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 18.4 ttpt -65.2 -31.92 73.34 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.581 1.176 . . . . 0.0 109.232 -178.077 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 44.7 t -56.83 -53.3 44.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.572 1.17 . . . . 0.0 109.379 -177.306 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.85 -36.93 84.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 109.28 -176.584 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 39.4 t -58.28 -61.44 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.428 1.08 . . . . 0.0 109.31 -179.337 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 64.7 mt -47.71 -36.99 5.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 0.0 109.354 -177.611 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 49.3 mttp -65.19 -52.2 56.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.836 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.39 -44.52 76.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 -179.365 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 59.7 t -59.27 -74.41 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.257 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 31.3 ptt85 -49.28 -31.11 8.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.44 1.088 . . . . 0.0 110.386 -178.162 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.73 -32.91 63.68 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.496 1.122 . . . . 0.0 111.004 -177.625 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.29 -21.01 27.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 0.0 109.255 -177.246 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 67.8 p -116.97 -74.46 0.6 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 0.0 110.391 -177.873 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 119.57 21.51 3.61 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.505 1.128 . . . . 0.0 110.968 -178.22 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 17.5 mt -70.65 155.01 41.29 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.487 0.757 . . . . 0.0 109.256 178.523 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.39 146.51 25.03 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.475 1.11 . . . . 0.0 110.986 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.7 tt -41.35 -49.04 3.79 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.561 0.801 . . . . 0.0 109.391 179.028 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 42.0 tttm -59.03 -63.9 1.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.266 -179.572 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -40.55 -47.09 2.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.402 1.064 . . . . 0.0 110.257 -178.808 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.66 -46.55 89.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.305 -177.706 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 ttpt -55.74 -55.47 31.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 22.2 m-20 -55.7 -47.41 76.85 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -178.458 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.521 ' C ' HD13 ' A' ' 86' ' ' LEU . 3.3 tm? -47.65 -60.76 2.32 Favored 'General case' 0 C--N 1.322 -0.594 0 O-C-N 124.512 1.132 . . . . 0.0 109.274 -179.362 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 54.7 t -58.81 -39.52 77.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.28 -176.401 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 20.6 mm-40 -69.77 -16.96 63.39 Favored 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.594 1.184 . . . . 0.0 110.264 -176.439 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 56.4 m -100.3 24.93 8.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.036 -177.364 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.536 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -59.99 145.2 85.2 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 178.662 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.536 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -75.01 157.18 99.77 Favored 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 121.061 -2.475 . . . . 0.0 110.975 -0.055 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -142.2 161.77 37.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.36 -177.594 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -95.14 116.96 29.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.445 1.09 . . . . 0.0 109.348 178.184 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 41.7 mt -83.11 -45.62 13.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.439 1.087 . . . . 0.0 109.329 177.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 13.7 mtpt -144.96 149.51 35.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 -179.4 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.1 mt-10 -123.15 129.7 51.78 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.209 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 39.92 77.5 0.07 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.414 1.071 . . . . 0.0 111.062 179.621 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 34.6 m -122.89 166.73 17.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.305 178.918 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -59.16 141.2 54.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 110.023 -179.646 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 6.8 tmtm? -51.34 -46.25 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.574 1.171 . . . . 0.0 109.313 -179.574 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -55.48 -42.18 74.03 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -176.535 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 7.2 m-20 -69.57 -36.08 75.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 -177.757 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.17 -49.96 72.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.635 1.209 . . . . 0.0 109.376 -179.218 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -68.33 -25.89 65.33 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.447 1.092 . . . . 0.0 110.244 -177.582 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -69.37 -51.08 40.13 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.424 1.078 . . . . 0.0 109.242 -179.389 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.747 HD12 HG11 ' A' ' 56' ' ' VAL . 2.9 tm? -64.84 -46.45 81.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.569 1.168 . . . . 0.0 109.337 -179.037 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 54.8 tttp -54.69 -50.01 69.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.409 1.068 . . . . 0.0 109.292 -178.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 1.3 mmpt? -53.07 -40.34 63.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -178.481 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.27 -42.75 92.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.222 -177.072 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.26 -44.5 96.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.319 179.577 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -66.89 -38.55 86.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 110.322 -177.135 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -56.77 -38.82 73.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.03 -32.03 30.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.348 -178.424 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.22 58.79 0.65 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.465 1.103 . . . . 0.0 111.04 179.784 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.06 161.42 29.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 0.756 . . . . 0.0 109.337 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 13.4 tp10 -98.3 119.17 36.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.41 1.069 . . . . 0.0 110.327 -179.27 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.45 ' CG1' ' N ' ' A' ' 118' ' ' GLU . 2.2 t -111.72 161.08 10.65 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 O-C-N 124.477 1.11 . . . . 0.0 109.324 -179.521 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.45 ' N ' ' CG1' ' A' ' 117' ' ' VAL . 1.1 tm-20 -134.91 132.82 38.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 110.249 178.113 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 45.9 t -109.15 123.39 65.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.341 -178.599 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.587 1.179 . . . . 0.0 109.348 179.334 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -154.43 71.94 0.85 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.474 1.109 . . . . 0.0 109.339 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -141.55 169.48 17.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 110.314 -179.633 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -84.76 138.77 32.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.336 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 1.1 pttm -115.92 62.32 0.7 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.531 1.144 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 34.5 p -127.16 35.22 4.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.357 -179.903 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 54.8 mt-10 -133.43 88.28 2.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 110.31 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -101.8 143.47 31.67 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 111.025 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.9 m-20 -110.41 122.28 47.32 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 109.363 -179.883 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 82.9 t -99.46 110.45 26.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.73 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 21.5 mt -106.56 147.92 11.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.354 179.716 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 9.0 tp -106.0 117.54 34.28 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.312 178.101 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 15.3 mmtt -88.75 -61.64 1.66 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 109.254 -177.024 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.93 128.12 22.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.32 -177.167 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -65.24 -25.47 67.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 109.253 178.289 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.75 -156.04 45.63 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.508 1.13 . . . . 0.0 111.002 -177.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -91.21 37.76 0.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 0.786 . . . . 0.0 109.312 -178.123 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.514 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -151.83 56.52 0.85 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.409 1.068 . . . . 0.0 109.266 179.928 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 9.2 ttmt -61.85 -29.79 70.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 94.4 t -62.84 -63.86 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -176.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.18 -41.71 68.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 -178.145 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.514 HG23 ' O ' ' A' ' 64' ' ' ASN . 48.8 t -55.95 -62.48 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.37 -179.524 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 21.9 mt -48.3 -36.3 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.544 1.152 . . . . 0.0 109.215 -177.036 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 57.4 mttm -65.64 -53.47 41.0 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.298 -179.736 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.86 -44.81 74.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.574 1.171 . . . . 0.0 109.307 -179.781 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.522 HG22 HD21 ' A' ' 94' ' ' LEU . 77.0 t -57.1 -72.24 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 39.3 ttt-85 -47.27 -32.68 4.83 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -178.452 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.97 -34.29 62.06 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.442 1.088 . . . . 0.0 110.996 -177.65 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.8 -21.63 28.05 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.582 0.813 . . . . 0.0 109.31 -176.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.411 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 81.2 p -115.83 -75.26 0.59 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 110.428 -177.648 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.411 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 119.02 19.89 4.23 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.554 1.158 . . . . 0.0 111.015 -178.92 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 50.6 mt -70.18 153.8 42.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.622 0.837 . . . . 0.0 109.27 177.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.37 145.49 27.05 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.527 1.142 . . . . 0.0 111.029 178.547 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.21 -49.31 3.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.583 0.813 . . . . 0.0 109.343 179.389 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 8.2 tttm -59.35 -64.69 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -179.083 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -41.08 -48.02 3.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.253 -178.04 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.34 -46.37 90.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.574 1.172 . . . . 0.0 109.337 -177.738 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -56.6 -54.54 44.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.246 -179.241 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -54.85 -48.01 73.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 109.309 -178.134 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -48.55 -58.5 4.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 109.283 -179.512 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 77.3 t -58.86 -39.47 77.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 -176.672 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.38 -16.25 62.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 110.326 -175.402 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 6.4 p -105.25 22.28 15.65 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 110.011 -178.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.538 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -54.56 149.28 21.86 Favored Pre-proline 0 C--N 1.327 -0.402 0 O-C-N 124.483 1.115 . . . . 0.0 109.292 178.254 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.538 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.98 157.05 99.86 Favored 'Cis proline' 0 C--N 1.359 1.099 0 C-N-CA 121.04 -2.483 . . . . 0.0 111.012 0.045 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -147.48 137.18 22.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.12 . . . . 0.0 109.267 -179.771 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.16 127.05 31.27 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.169 . . . . 0.0 109.28 177.565 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.522 HD21 HG22 ' A' ' 72' ' ' VAL . 7.9 mt -85.85 -50.83 6.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.251 179.603 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 15.2 mtmt -143.77 155.17 44.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.351 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 50.3 mt-10 -134.58 126.22 28.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 110.281 -177.904 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.51 52.96 31.14 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.406 1.066 . . . . 0.0 110.997 178.143 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 23.9 m -110.0 159.65 9.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 0.751 . . . . 0.0 109.311 179.155 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 76.2 p -60.44 143.74 52.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 1.087 . . . . 0.0 110.063 -179.785 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.11 -42.4 90.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.561 1.163 . . . . 0.0 109.317 -178.705 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 95.0 m-20 -57.13 -40.38 77.01 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 0.0 109.219 -177.359 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -75.36 -32.65 60.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 -178.642 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -63.2 -49.27 74.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.168 . . . . 0.0 109.343 -178.688 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -69.95 -36.08 75.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.44 1.087 . . . . 0.0 110.27 -177.157 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -61.88 -48.67 79.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.471 1.107 . . . . 0.0 109.245 -178.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.506 HD13 HD13 ' A' ' 110' ' ' LEU . 1.4 tm? -66.46 -58.34 5.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.428 1.08 . . . . 0.0 109.309 -179.048 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 68.2 tttt -43.64 -48.06 7.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.424 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 11.3 mmmt -56.14 -41.35 75.24 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -175.102 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -64.17 -45.64 87.52 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 0.0 109.306 -176.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 0.506 HD13 HD13 ' A' ' 106' ' ' LEU . 7.7 mp -64.4 -39.56 94.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 39.1 mt-10 -62.28 -46.5 88.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -55.46 -33.27 63.49 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.237 179.096 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.99 -22.25 39.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 109.263 -178.084 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 95.29 57.67 1.19 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.504 1.128 . . . . 0.0 110.981 178.574 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.39 148.24 51.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 0.76 . . . . 0.0 109.334 178.503 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 34.6 tt0 -87.32 120.09 28.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.536 1.148 . . . . 0.0 110.288 -179.292 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.423 HG12 ' N ' ' A' ' 118' ' ' GLU . 98.6 t -114.39 160.84 13.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.333 -179.085 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.423 ' N ' HG12 ' A' ' 117' ' ' VAL . 32.4 tt0 -133.97 133.1 40.93 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.474 1.109 . . . . 0.0 110.282 178.454 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 81.4 t -112.34 118.54 58.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.335 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 15.7 tttt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 109.292 -178.685 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.441 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 68.77 59.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.588 1.18 . . . . 0.0 109.267 179.503 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 33.5 mt-10 -136.65 162.34 33.42 Favored 'General case' 0 C--N 1.323 -0.573 0 O-C-N 124.527 1.142 . . . . 0.0 110.242 -179.772 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -85.06 117.98 24.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.141 . . . . 0.0 110.355 179.684 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 22.0 mttm -125.95 92.65 3.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 24.4 p -116.51 26.88 9.56 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.558 1.161 . . . . 0.0 110.419 179.616 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 58.5 mt-10 -140.83 97.25 3.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.265 -178.795 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 67.8 m-85 -112.68 151.33 30.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 1.163 . . . . 0.0 111.098 179.424 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -108.17 139.67 42.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.277 179.345 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 79.0 t -108.63 110.73 33.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.706 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.411 ' O ' HG13 ' A' ' 117' ' ' VAL . 11.9 mt -108.64 147.82 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.23 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 45.6 tp -106.57 118.11 35.81 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.437 1.086 . . . . 0.0 109.358 178.052 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 31.4 mtpt -93.8 -59.27 2.03 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.45 1.094 . . . . 0.0 109.347 -177.662 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -137.89 125.89 22.76 Favored 'General case' 0 C--N 1.327 -0.393 0 O-C-N 124.458 1.099 . . . . 0.0 109.259 -178.274 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -66.37 -26.1 67.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 1.092 . . . . 0.0 109.277 178.132 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 77.07 -156.32 45.42 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.493 1.121 . . . . 0.0 110.939 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.17 38.45 1.0 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 0.779 . . . . 0.0 109.317 -177.042 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 10.6 t-20 -153.91 55.96 0.72 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.288 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttmt -62.87 -26.71 68.91 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 1.08 . . . . 0.0 109.331 -179.241 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 76.9 t -65.57 -55.75 18.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.544 1.153 . . . . 0.0 109.199 -177.074 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -61.97 -42.6 99.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -178.163 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 21.1 t -57.68 -58.96 4.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.431 1.082 . . . . 0.0 109.285 -178.403 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 41.0 mt -49.91 -35.87 11.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -176.709 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 89.4 mttt -66.78 -51.91 50.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.849 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.37 -41.55 69.31 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.523 1.14 . . . . 0.0 109.332 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.575 HG22 HD21 ' A' ' 94' ' ' LEU . 86.0 t -64.23 -47.27 90.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.08 . . . . 0.0 109.396 -178.632 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.9 -38.25 85.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.3 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.43 -31.45 63.29 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 -179.489 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -78.27 -30.06 48.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 0.761 . . . . 0.0 109.274 -176.326 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.428 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 58.1 p -119.17 -75.49 0.58 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.334 -179.173 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.428 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 116.24 21.69 4.75 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.442 1.089 . . . . 0.0 110.988 -178.123 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 34.2 mt -70.08 155.3 40.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.594 0.82 . . . . 0.0 109.363 179.262 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 80' ' ' LEU . . . -53.14 144.22 24.4 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.582 1.177 . . . . 0.0 111.017 179.55 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . 0.405 ' C ' ' O ' ' A' ' 79' ' ' GLY . 1.9 tt -40.16 -47.33 2.37 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 109.308 -179.567 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 14.9 tptt -59.5 -67.49 0.37 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 109.364 -179.215 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -40.34 -48.39 2.67 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -178.576 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.14 -47.27 86.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.413 1.071 . . . . 0.0 109.323 -177.694 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 9.0 tptm -55.36 -54.08 48.13 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.587 1.179 . . . . 0.0 109.297 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -53.98 -47.7 71.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.583 1.177 . . . . 0.0 109.29 -178.829 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.32 -60.6 2.39 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.596 1.185 . . . . 0.0 109.31 -179.346 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 85.0 t -59.25 -39.75 79.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.283 -176.778 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 23.7 mm-40 -70.6 -14.88 62.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.604 1.19 . . . . 0.0 110.28 -176.255 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 59.5 p -105.22 22.17 15.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 110.052 -177.868 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.529 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -63.52 150.38 90.21 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.333 178.48 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.529 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.3 Cg_endo -74.93 156.75 99.89 Favored 'Cis proline' 0 C--N 1.36 1.176 0 C-N-CA 121.005 -2.498 . . . . 0.0 111.045 -0.929 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -158.51 150.14 21.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.538 1.149 . . . . 0.0 109.303 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -78.5 140.04 38.61 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.238 177.721 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.575 HD21 HG22 ' A' ' 72' ' ' VAL . 8.0 mp -107.94 -36.46 6.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.432 1.082 . . . . 0.0 109.392 179.545 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 5.9 mtmt -145.66 148.91 33.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.467 1.104 . . . . 0.0 109.366 179.379 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 48.1 mt-10 -126.15 127.64 46.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.447 1.092 . . . . 0.0 110.338 -178.818 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 52.03 66.33 2.67 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.117 . . . . 0.0 110.974 177.904 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 28.5 m -112.98 160.9 12.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.514 0.773 . . . . 0.0 109.289 178.29 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 94.2 p -57.58 140.59 50.56 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.09 . . . . 0.0 110.072 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 14.7 tmtt? -54.83 -45.56 74.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.278 -178.543 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -55.3 -40.62 71.3 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.446 1.091 . . . . 0.0 109.241 -176.414 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 59.9 m-20 -72.19 -34.64 68.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.245 -177.189 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.01 -50.07 65.54 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -71.27 -28.99 64.54 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.426 1.079 . . . . 0.0 110.289 -175.691 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -64.8 -52.12 58.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.393 1.058 . . . . 0.0 109.256 -176.905 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.0 tp -69.64 -38.62 77.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.32 -178.549 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . 0.524 ' HA ' HD12 ' A' ' 110' ' ' LEU . 35.3 tttp -56.01 -49.91 72.36 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.471 1.107 . . . . 0.0 109.332 -179.689 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 36.9 mttm -54.21 -43.68 71.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.268 -179.225 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.29 -40.41 90.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.148 . . . . 0.0 109.37 -179.035 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 0.923 HD13 HG21 ' A' ' 117' ' ' VAL . 7.6 mt -64.05 -42.18 97.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.442 1.089 . . . . 0.0 109.231 -177.825 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -68.63 -39.33 80.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.563 1.164 . . . . 0.0 110.299 -179.02 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -55.81 -35.16 66.04 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.461 1.101 . . . . 0.0 110.304 178.352 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.73 -33.45 35.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.285 -178.895 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 105.3 58.41 0.66 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.49 1.119 . . . . 0.0 111.04 178.615 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.95 154.47 47.32 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.582 0.813 . . . . 0.0 109.396 178.631 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -98.85 119.61 37.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 110.291 -179.869 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.923 HG21 HD13 ' A' ' 110' ' ' LEU . 69.2 t -121.21 142.62 36.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.205 -178.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 35.4 tt0 -107.98 132.96 52.97 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.555 1.16 . . . . 0.0 110.253 179.737 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 93.8 t -107.53 124.86 63.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.387 1.054 . . . . 0.0 109.312 179.303 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 3.7 tptt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.386 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.437 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 68.84 59.34 0.37 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 109.295 179.461 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 3.5 mt-10 -147.2 148.75 31.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 -179.688 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -95.95 117.96 31.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.285 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 62.6 tttt -111.83 108.7 18.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.514 1.134 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 32.6 p -122.88 13.64 9.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 110.401 -179.724 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 23.6 mt-10 -137.31 100.75 4.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 110.255 -178.918 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 58.9 m-85 -108.0 147.05 31.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.984 -179.853 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.6 m-20 -108.3 129.68 55.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.782 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 77.1 t -104.54 110.31 30.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.562 1.164 . . . . 0.0 109.284 -179.587 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . 0.508 ' O ' HG13 ' A' ' 117' ' ' VAL . 3.0 mp -109.31 148.57 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 109.38 179.784 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 28.3 tp -106.91 120.91 43.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 178.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 36.7 mttm -103.51 -46.46 4.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.331 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . 0.556 ' HB3' ' HB3' ' A' ' 116' ' ' GLU . . . -133.51 136.1 44.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -84.11 -31.5 25.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 109.213 178.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 80.86 -168.45 51.06 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.472 1.108 . . . . 0.0 111.031 -179.111 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -87.98 38.22 0.84 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.594 0.82 . . . . 0.0 109.248 -177.145 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.473 ' O ' HG23 ' A' ' 68' ' ' VAL . 19.1 t-20 -152.7 56.97 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.227 -179.554 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 11.6 ttpt -63.0 -26.1 68.7 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.295 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 71.6 t -62.78 -51.07 76.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 -178.853 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.34 -41.08 94.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 -178.757 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.473 HG23 ' O ' ' A' ' 64' ' ' ASN . 78.5 t -56.58 -60.4 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 109.285 -178.843 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.7 mt -48.53 -37.12 7.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.561 1.163 . . . . 0.0 109.357 -177.29 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 27.5 mtmt -66.14 -53.32 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 -179.245 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.74 -45.18 74.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 1.138 . . . . 0.0 109.233 -178.852 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 52.6 t -60.02 -70.51 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.333 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 46.8 ttt-85 -47.09 -32.49 4.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.324 -178.617 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.15 -34.52 64.52 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.566 1.166 . . . . 0.0 111.023 -177.433 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -86.22 -21.3 27.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 0.759 . . . . 0.0 109.326 -177.312 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.423 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 70.5 p -116.37 -76.04 0.58 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 110.365 -177.808 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.423 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 117.75 22.03 4.09 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.409 1.068 . . . . 0.0 111.038 -178.781 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 16.1 mt -69.02 154.64 41.73 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 178.889 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.92 150.79 13.37 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 178.88 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 8.9 tp -44.84 -50.49 10.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 0.776 . . . . 0.0 109.321 -179.499 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -59.8 -63.03 1.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.14 . . . . 0.0 109.233 -179.353 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 58.1 mm-40 -42.2 -44.67 3.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 110.272 -178.372 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.62 -46.24 86.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.355 -177.421 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 75.1 tttt -57.0 -54.49 46.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.562 1.164 . . . . 0.0 109.263 -179.709 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 86.5 m-20 -56.73 -46.84 81.07 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 -178.825 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . 0.505 ' C ' HD13 ' A' ' 86' ' ' LEU . 2.8 tm? -48.71 -58.55 4.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.445 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 48.7 t -59.39 -39.04 78.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.285 -177.138 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 38.4 mt-10 -71.34 -15.67 62.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -176.834 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 70.5 m -98.7 23.37 8.79 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 109.983 -177.596 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.547 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -62.15 146.23 92.53 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.348 178.466 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.547 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.1 Cg_endo -75.07 154.21 99.48 Favored 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 121.027 -2.489 . . . . 0.0 110.933 0.18 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -153.4 141.57 20.45 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.462 1.101 . . . . 0.0 109.286 -179.489 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -73.1 132.6 43.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.257 178.207 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 81.9 mt -93.09 -43.3 8.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 177.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 3.7 mtmt -146.17 149.54 34.16 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.176 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 42.4 mt-10 -125.25 127.45 46.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.338 -179.207 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 53.98 63.8 4.82 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.097 . . . . 0.0 110.982 178.233 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 30.6 m -112.51 160.0 12.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.584 0.814 . . . . 0.0 109.306 178.443 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 98.2 p -57.83 141.76 48.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.482 1.114 . . . . 0.0 109.986 179.83 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -45.56 77.71 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -178.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -54.69 -37.45 65.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.589 1.18 . . . . 0.0 109.316 -176.65 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 63.7 m-20 -76.13 -32.57 59.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.475 1.109 . . . . 0.0 109.352 -177.196 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -66.58 -50.78 61.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -178.722 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -69.89 -31.99 70.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 110.225 -176.313 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -62.02 -51.14 69.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 -177.506 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 14.9 tp -70.01 -38.5 75.97 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -178.855 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . 0.523 ' HA ' HD12 ' A' ' 110' ' ' LEU . 30.4 ttpt -55.5 -50.57 69.59 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.549 1.155 . . . . 0.0 109.248 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 84.4 mttt -54.32 -44.5 72.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 -178.656 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -65.35 -40.31 93.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.367 -178.908 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 1.023 HD13 HG21 ' A' ' 117' ' ' VAL . 9.2 mt -63.29 -42.41 99.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 109.338 -178.066 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 13.8 mm-40 -68.24 -38.38 81.76 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.335 -179.483 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -56.7 -36.17 69.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.261 178.134 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -79.43 -35.45 40.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 109.325 -178.389 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 106.76 58.0 0.61 Allowed Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 178.46 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.51 164.92 22.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 0.743 . . . . 0.0 109.319 178.041 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . 0.556 ' HB3' ' HB3' ' A' ' 60' ' ' ALA . 21.3 tt0 -110.39 118.06 35.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 0.0 110.238 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 1.023 HG21 HD13 ' A' ' 110' ' ' LEU . 85.3 t -121.17 138.68 50.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.603 1.189 . . . . 0.0 109.323 -178.239 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 7.8 tp10 -98.99 133.13 43.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 110.243 179.301 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.3 t -108.61 124.7 65.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.591 1.182 . . . . 0.0 109.261 179.707 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 14.3 mtpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.555 1.159 . . . . 0.0 109.269 -179.366 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 43.01 58.81 3.13 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.502 1.126 . . . . 0.0 109.264 -179.409 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 54.4 mt-10 -103.72 169.43 8.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.388 1.055 . . . . 0.0 110.41 179.891 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -87.6 126.47 34.96 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.554 1.159 . . . . 0.0 110.34 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 70.6 mttt -111.92 78.72 1.14 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.361 -179.805 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 24.1 p -130.73 32.78 4.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.395 179.836 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 24.3 mt-10 -130.39 91.93 3.18 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.125 . . . . 0.0 110.262 -179.414 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 -112.45 142.78 44.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 110.987 179.503 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -109.18 139.35 44.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.24 -179.002 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 61.5 t -114.29 113.58 44.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.233 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 3.9 mp -108.45 146.85 13.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.568 1.168 . . . . 0.0 109.303 -179.401 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.516 HD13 ' C ' ' A' ' 58' ' ' LEU . 3.4 tm? -104.18 116.77 32.79 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.297 177.373 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 12.5 mtmt -98.24 -54.27 3.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 109.24 -177.214 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -139.59 122.63 16.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.1 . . . . 0.0 109.225 -178.376 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.98 -26.27 68.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.562 1.164 . . . . 0.0 109.298 178.466 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 76.89 -156.97 46.57 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.496 1.123 . . . . 0.0 110.97 -179.675 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.83 39.06 0.97 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.424 0.72 . . . . 0.0 109.352 -177.79 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.403 ' O ' HG23 ' A' ' 68' ' ' VAL . 0.2 OUTLIER -153.57 57.46 0.75 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 0.0 109.296 -179.779 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 21.2 tttm -62.15 -27.93 69.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -177.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.7 t -63.46 -63.04 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.443 1.089 . . . . 0.0 109.333 -177.176 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -53.52 -42.05 67.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 -178.128 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.447 ' O ' HG23 ' A' ' 72' ' ' VAL . 52.4 t -57.29 -60.82 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.625 1.203 . . . . 0.0 109.281 -178.914 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 29.0 mt -50.32 -36.56 13.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.628 1.205 . . . . 0.0 109.41 -177.752 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -64.76 -53.75 42.18 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.501 1.126 . . . . 0.0 109.349 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.34 -42.58 70.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.227 -179.864 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.915 HG22 HD21 ' A' ' 94' ' ' LEU . 92.5 t -58.47 -72.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.57 1.169 . . . . 0.0 109.32 -179.651 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -48.11 -32.43 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 110.24 -178.44 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.16 -33.47 62.05 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.563 1.165 . . . . 0.0 111.052 -177.072 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -87.03 -23.01 25.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 0.756 . . . . 0.0 109.278 -176.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 82.8 p -116.93 -75.17 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.386 -177.617 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 118.03 18.82 4.97 Favored Glycine 0 CA--C 1.529 0.929 0 O-C-N 124.549 1.156 . . . . 0.0 111.058 -178.142 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 89.2 mt -70.42 153.69 42.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.412 0.713 . . . . 0.0 109.334 178.75 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.49 143.77 30.77 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.417 1.073 . . . . 0.0 111.022 179.232 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -40.91 -46.36 2.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 0.776 . . . . 0.0 109.345 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 23.0 tptp -58.52 -66.16 0.54 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.439 1.087 . . . . 0.0 109.244 -179.091 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -41.96 -45.59 3.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.443 1.089 . . . . 0.0 110.315 -179.08 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.06 -46.27 88.29 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.14 . . . . 0.0 109.313 -177.182 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.3 ttpm? -55.81 -54.46 44.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.502 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -56.57 -48.28 77.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.276 -177.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 7.5 tt -48.57 -59.33 3.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -178.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 88.7 t -59.3 -39.23 78.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.542 0 O-C-N 124.572 1.17 . . . . 0.0 109.219 -176.39 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -71.11 -15.91 62.54 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.611 1.194 . . . . 0.0 110.284 -177.212 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 73.4 m -104.08 21.0 17.23 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -178.106 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.536 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -50.28 150.98 4.01 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.365 178.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.536 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.7 Cg_endo -74.98 157.3 99.7 Favored 'Cis proline' 0 C--N 1.359 1.117 0 C-N-CA 121.037 -2.485 . . . . 0.0 111.008 -0.779 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -136.87 157.87 45.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 -179.019 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -91.49 113.3 25.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.55 1.156 . . . . 0.0 109.402 178.669 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.915 HD21 HG22 ' A' ' 72' ' ' VAL . 8.4 mt -83.28 -45.24 14.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.492 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.03 147.63 31.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.387 1.055 . . . . 0.0 109.362 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 45.3 mt-10 -126.14 127.65 46.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.32 179.817 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 44.79 72.34 0.37 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.423 1.077 . . . . 0.0 110.996 179.249 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 33.4 m -123.13 167.83 16.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.541 0.789 . . . . 0.0 109.349 179.38 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 79.5 p -58.84 141.22 53.85 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.482 1.114 . . . . 0.0 110.036 179.631 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 13.4 tmtt? -55.69 -44.33 77.26 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.134 . . . . 0.0 109.342 -179.026 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -56.19 -41.28 75.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 109.23 -176.629 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -68.66 -37.03 79.31 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.442 1.089 . . . . 0.0 109.251 -177.31 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -65.86 -48.26 72.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 -178.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 40.4 tt0 -71.44 -28.04 63.69 Favored 'General case' 0 C--N 1.327 -0.391 0 O-C-N 124.508 1.13 . . . . 0.0 110.363 -176.273 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.47 -52.11 55.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -177.143 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 10.6 tp -70.17 -40.08 74.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.263 -178.908 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . 0.573 ' HA ' HD12 ' A' ' 110' ' ' LEU . 70.8 tttt -53.99 -50.49 66.46 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 81.8 mttt -55.04 -41.98 72.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.018 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -66.26 -40.52 90.22 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.254 -179.659 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 0.964 HD13 HG21 ' A' ' 117' ' ' VAL . 6.9 mt -64.32 -42.71 96.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 -177.537 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.01 -43.84 91.17 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.451 1.094 . . . . 0.0 110.365 -179.81 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -55.43 -35.33 65.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.344 179.024 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.9 -31.79 35.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -178.799 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 102.02 58.47 0.79 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.456 1.097 . . . . 0.0 111.028 178.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.56 157.06 43.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 0.758 . . . . 0.0 109.284 178.396 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 26.3 tp10 -104.06 120.32 40.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.286 -178.922 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.964 HG21 HD13 ' A' ' 110' ' ' LEU . 2.1 t -120.25 153.77 23.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.595 1.184 . . . . 0.0 109.309 178.623 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 37.7 tt0 -119.05 132.59 56.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 110.321 178.48 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 58.2 t -105.2 127.26 60.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.285 178.645 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.227 -178.874 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.378 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -84.89 79.87 9.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.255 179.89 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 19.3 mm-40 -78.44 144.18 36.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.414 1.071 . . . . 0.0 110.324 -179.887 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 1.8 mp0 -92.24 154.28 18.73 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.479 1.112 . . . . 0.0 110.291 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -164.51 75.25 0.29 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 -179.574 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 12.1 p -97.2 15.89 21.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 110.371 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 -145.44 107.97 4.44 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.4 1.063 . . . . 0.0 110.321 -179.791 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 77.6 m-85 -105.36 149.56 25.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 111.017 -179.06 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -110.06 123.92 50.54 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 179.206 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 56.9 t -94.19 109.81 22.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.48 1.113 . . . . 0.0 109.384 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 20.2 mt -107.95 147.59 12.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.558 1.162 . . . . 0.0 109.202 -179.278 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.514 ' HB2' HD11 ' A' ' 94' ' ' LEU . 18.8 tp -108.33 121.64 45.33 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.479 1.112 . . . . 0.0 109.335 176.874 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 45.5 mttm -95.04 -56.27 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -177.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -141.85 122.72 14.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 109.277 -178.096 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -64.19 -23.49 67.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.537 1.148 . . . . 0.0 109.351 178.644 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 75.25 -156.34 48.57 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.456 1.097 . . . . 0.0 110.951 -179.337 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -90.66 39.2 0.97 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.484 0.755 . . . . 0.0 109.224 -177.039 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.7 t-20 -154.09 54.68 0.71 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.602 1.189 . . . . 0.0 109.307 179.733 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 4.3 ttpt -60.55 -24.81 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.609 1.193 . . . . 0.0 109.378 -179.421 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 54.3 t -64.82 -60.51 2.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.532 1.145 . . . . 0.0 109.315 -178.812 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.32 -44.84 80.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.321 -178.215 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 55.8 t -55.48 -60.87 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 109.265 -178.74 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -48.75 -36.47 7.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -176.908 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 42.4 mttp -65.47 -52.87 49.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 0.0 109.356 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -54.78 -43.96 73.29 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.43 1.081 . . . . 0.0 109.319 -179.301 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.451 HG22 HD22 ' A' ' 94' ' ' LEU . 87.5 t -59.76 -70.75 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.433 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.78 -33.02 6.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.404 1.065 . . . . 0.0 110.254 -178.471 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.41 -33.67 61.17 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.407 1.067 . . . . 0.0 110.993 -177.37 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.57 -21.52 28.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 0.761 . . . . 0.0 109.326 -176.494 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . 0.405 ' OG1' ' N ' ' A' ' 77' ' ' GLY . 80.5 p -118.42 -75.25 0.58 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.398 -177.758 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.405 ' N ' ' OG1' ' A' ' 76' ' ' THR . . . 118.04 21.32 4.19 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.575 1.172 . . . . 0.0 111.024 -178.513 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 86.3 mt -69.53 153.48 43.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 0.77 . . . . 0.0 109.315 178.675 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.38 145.33 27.42 Favored Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.445 1.09 . . . . 0.0 111.053 178.87 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 2.1 tt -41.4 -47.82 3.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 0.737 . . . . 0.0 109.348 179.455 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 12.7 ttpp -58.96 -65.38 0.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.328 -179.121 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 15.9 mm-40 -41.83 -45.29 3.59 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 110.292 -178.485 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -63.2 -46.37 87.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.232 -177.529 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 41.1 tttp -55.73 -54.96 37.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 109.356 -179.636 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -56.05 -47.82 77.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.607 1.192 . . . . 0.0 109.272 -178.014 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 6.3 tp -48.68 -60.08 3.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.405 1.066 . . . . 0.0 109.264 -179.043 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 53.9 t -59.55 -38.89 77.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.563 1.165 . . . . 0.0 109.351 -176.788 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -71.07 -15.84 62.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.405 1.066 . . . . 0.0 110.319 -175.339 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 60.0 p -106.14 20.3 19.18 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.987 -177.431 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.542 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -49.87 151.06 3.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 179.101 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.542 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.5 Cg_endo -74.93 157.82 99.36 Favored 'Cis proline' 0 C--N 1.361 1.185 0 C-N-CA 121.062 -2.474 . . . . 0.0 110.991 -0.164 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -139.17 159.98 40.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 -177.383 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -94.87 116.61 28.93 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.511 1.132 . . . . 0.0 109.296 177.302 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.514 HD11 ' HB2' ' A' ' 58' ' ' LEU . 82.6 mt -80.51 -50.24 10.3 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.239 179.009 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 8.8 mttt -142.52 156.07 45.09 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.413 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 61.9 mt-10 -131.73 124.78 30.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.421 1.075 . . . . 0.0 110.312 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 58.04 60.58 8.7 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 178.481 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 16.7 m -115.72 164.21 12.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.503 0.767 . . . . 0.0 109.279 178.785 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 83.3 p -59.2 142.05 52.72 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.591 1.182 . . . . 0.0 110.015 -179.111 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? -60.78 -42.37 97.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 109.27 -179.045 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -56.98 -36.33 70.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -177.66 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 65.4 m-20 -75.94 -35.93 59.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.557 1.161 . . . . 0.0 109.33 -178.021 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -64.91 -47.62 77.1 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.496 1.122 . . . . 0.0 109.341 -179.506 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 25.3 tt0 -70.57 -40.01 73.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 110.236 -176.674 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -54.91 -46.22 74.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 -177.098 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . . . . . . . . . 12.3 tp -72.69 -37.68 67.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.1 . . . . 0.0 109.283 -178.749 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . 0.48 ' HA ' HD12 ' A' ' 110' ' ' LEU . 1.0 OUTLIER -54.3 -49.12 70.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.232 -179.52 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . . . . . . . . . 96.0 mttt -56.86 -48.57 77.8 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.264 -179.495 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . . . . . . . . . . . -57.92 -42.96 85.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.469 1.105 . . . . 0.0 109.197 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 0.949 HD13 HG21 ' A' ' 117' ' ' VAL . 7.6 mt -63.16 -40.66 98.2 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -177.116 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -63.23 -44.32 95.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.532 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 6.4 mm-40 -56.14 -35.58 67.3 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.453 1.096 . . . . 0.0 110.312 179.242 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -80.25 -31.48 38.43 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 109.365 -179.063 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 100.76 57.2 0.88 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 178.726 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.63 161.19 31.13 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 0.772 . . . . 0.0 109.32 177.922 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -110.59 119.83 40.43 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 110.214 -179.89 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.949 HG21 HD13 ' A' ' 110' ' ' LEU . 2.1 t -121.02 149.55 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.36 178.824 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 38.5 tp10 -117.62 132.47 56.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 110.313 179.793 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 43.2 t -108.62 124.06 64.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.789 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 4.5 tptt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.439 1.087 . . . . 0.0 109.331 179.827 . . . . . . . . 0 0 . 1 stop_ save_