data_2ls4_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 2ls4 _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 ' 7' ' ' ILE . . . . . . . . . . . . . 38.8 mm . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.79 -49.57 67.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.0 t -61.88 -46.4 96.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.27 -66.97 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.69 -41.57 64.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.336 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.16 -40.93 99.61 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.426 1.079 . . . . 0.0 111.052 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.68 -53.04 11.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 0.771 . . . . 0.0 109.23 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 0.0 111.001 -179.937 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 68.8 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.07 -50.74 14.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.425 1.078 . . . . 0.0 109.278 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.9 t -57.13 -39.65 68.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.528 1.143 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.61 -63.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.327 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.77 -41.37 86.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.44 96.48 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.443 1.09 . . . . 0.0 110.962 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.47 -54.54 8.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.353 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 O-C-N 124.497 1.123 . . . . 0.0 111.079 179.97 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 85.9 mt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.8 -57.8 4.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 64.8 t -52.42 -36.74 22.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.07 -58.98 5.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -59.17 -41.33 88.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.254 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.57 -53.31 44.81 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.92 -45.27 82.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 0.778 . . . . 0.0 109.337 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.993 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 46.7 mm . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.96 -45.29 58.84 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.543 1.152 . . . . 0.0 109.245 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 99.5 t -56.74 -47.31 82.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.56 -66.5 0.46 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -50.12 -45.65 53.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.64 -47.54 89.59 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -67.53 -45.8 74.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 0.767 . . . . 0.0 109.334 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 O-C-N 124.475 1.11 . . . . 0.0 110.936 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 31.8 mm . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.81 -49.48 58.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 85.1 t -64.85 -37.74 80.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.563 1.165 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.47 -53.8 54.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.83 16.37 11.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -112.4 -27.95 3.7 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 0.0 111.06 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -80.72 -44.75 18.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 0.0 109.315 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.075 0 O-C-N 124.481 1.113 . . . . 0.0 110.928 -179.951 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 29.1 mt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.57 -56.48 5.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 82.9 t -57.18 -42.29 79.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.095 . . . . 0.0 109.331 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.31 -60.04 4.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.346 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.03 -43.04 81.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.555 1.16 . . . . 0.0 109.349 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -46.03 95.14 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.98 62.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 0.775 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 O-C-N 124.54 1.15 . . . . 0.0 110.99 179.997 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . 0.485 ' N ' ' CD1' ' A' ' 7' ' ' ILE . 1.9 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.61 -51.18 69.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ALA . 97.5 t -53.13 -44.72 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -47.55 -56.71 6.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.67 -32.16 68.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.366 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -94.8 17.01 60.04 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -119.92 -41.59 2.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 0.762 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 0.0 110.959 -179.981 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.3 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.14 -53.68 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.7 t -55.93 -45.98 80.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.25 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.11 -54.69 8.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.13 -38.98 84.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -88.49 19.35 36.79 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.443 1.09 . . . . 0.0 110.977 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -118.61 -46.41 2.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.43 0.723 . . . . 0.0 109.27 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.96 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 -179.966 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 14.3 mt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 11' ' ' ALA . . . -68.26 -61.6 1.77 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.0 t -41.01 -49.91 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.01 -44.69 91.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 8' ' ' ALA . . . -63.16 -45.19 93.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -77.43 -5.78 86.03 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -93.89 -55.64 3.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 0.743 . . . . 0.0 109.238 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.129 . . . . 0.0 111.092 179.936 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 33.5 mm . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.257 -0.645 . . . . 0.0 109.257 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.34 -61.11 2.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.341 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.4 t -41.35 -43.09 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.65 -58.26 9.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.41 -46.32 69.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.352 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.49 -54.58 33.07 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.38 -42.89 64.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 0.801 . . . . 0.0 109.324 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 O-C-N 124.547 1.155 . . . . 0.0 110.986 -179.982 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.8 mp . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.27 -56.3 7.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.1 t -57.17 -41.44 77.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.89 -56.99 15.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.83 -42.52 97.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.58 -46.16 94.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.79 -54.8 29.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 0.803 . . . . 0.0 109.303 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.044 0 O-C-N 124.535 1.147 . . . . 0.0 110.98 -179.977 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 87.2 mt . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.63 -42.84 81.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.9 t -61.73 -46.58 96.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 109.357 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.45 -67.97 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.57 -42.5 64.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.122 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -59.61 -38.98 94.51 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.495 1.122 . . . . 0.0 110.967 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -78.8 -44.59 22.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 0.793 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.436 1.085 . . . . 0.0 110.999 179.955 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 14.2 mt . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.14 -46.78 66.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 86.8 t -48.59 -37.8 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.272 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.92 -60.47 3.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.26 -42.22 81.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.8 -43.43 99.23 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -72.86 -53.71 10.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.926 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.4 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.13 -51.06 14.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.7 t -55.14 -48.39 76.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.15 -66.28 0.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -44.31 -49.04 9.6 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.465 1.103 . . . . 0.0 109.264 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.12 -51.72 56.57 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 111.02 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.21 -39.39 78.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.13 . . . . 0.0 110.969 -179.999 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 mt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.376 -0.601 . . . . 0.0 109.376 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.21 -67.29 0.29 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 73.5 t -52.0 -44.29 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.15 -59.49 4.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.401 1.063 . . . . 0.0 109.336 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -59.66 -41.3 90.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -74.2 -1.63 60.63 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.527 1.142 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -103.71 -46.02 4.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 0.733 . . . . 0.0 109.357 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 O-C-N 124.453 1.095 . . . . 0.0 111.002 179.965 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 90.4 mt . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.04 -64.76 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.933 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 13' ' ' ALA . 96.8 t -45.08 -49.61 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.581 1.176 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.79 -53.79 11.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.03 -34.98 79.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.381 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.06 18.3 45.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -114.5 -39.26 3.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 0.765 . . . . 0.0 109.289 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 -179.973 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 91.3 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.49 -46.04 89.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.3 t -62.42 -43.56 98.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.269 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.06 -66.7 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.74 -43.47 65.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.65 -45.04 95.26 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -72.18 -58.22 3.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 0.769 . . . . 0.0 109.341 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.952 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 42.0 mm . . . . . 0 N--CA 1.451 -0.386 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.21 -52.57 22.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -52.14 -48.78 41.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.08 -63.44 1.3 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -48.45 -47.57 38.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -47.04 92.94 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.16 -41.48 99.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 0.774 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 110.958 -179.965 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 58.3 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.34 -58.76 5.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.6 t -46.8 -49.08 7.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -42.57 -59.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.55 -36.4 73.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.39 19.9 37.25 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.525 1.141 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -119.94 -48.46 2.35 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.508 0.769 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.161 . . . . 0.0 111.008 -179.994 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.0 mp . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.73 -63.45 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.0 t -48.02 -41.78 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.5 -60.33 3.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.41 -43.18 83.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 0.0 109.314 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -60.33 -46.72 93.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.507 1.129 . . . . 0.0 111.045 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.13 -42.55 80.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.513 0.772 . . . . 0.0 109.25 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.481 1.113 . . . . 0.0 110.989 -179.979 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.576 0.227 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 51.02 85.44 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.298 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -137.58 47.62 0.94 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.555 1.159 . . . . 0.0 111.033 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 1.1 t80 -174.03 175.62 2.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 0.759 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 64.86 111.23 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 64.85 22.72 12.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 108.349 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 38.8 mm -110.94 -52.06 6.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.544 1.153 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.79 -49.57 67.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.0 t -61.88 -46.4 96.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.27 -66.97 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -52.69 -41.57 64.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.16 -40.93 99.61 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.426 1.079 . . . . 0.0 111.052 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.68 -53.04 11.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 0.771 . . . . 0.0 109.23 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -89.9 27.63 7.98 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 0.0 111.001 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.483 ' CG2' ' N ' ' A' ' 16' ' ' GLY . 1.2 t -56.85 -49.76 74.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 0.786 . . . . 0.0 110.422 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . 0.483 ' N ' ' CG2' ' A' ' 15' ' ' THR . . . -80.16 -97.53 0.33 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.516 1.135 . . . . 0.0 110.966 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 12.8 m-85 -119.49 -58.02 1.94 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 0.737 . . . . 0.0 110.944 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 58.4 m-85 -152.46 -52.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 110.969 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 21' ' ' SER . 0.3 OUTLIER 72.81 -164.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 0.0 109.235 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -37.88 -30.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 111.041 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -42.46 -46.04 4.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.009 179.95 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 6.5 m95 -125.01 42.46 3.27 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 108.003 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.48 144.79 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.3 mtpp . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 CA-C-O 120.453 0.168 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -156.46 173.91 16.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.64 -53.82 3.75 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.496 1.123 . . . . 0.0 110.946 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.446 ' CA ' HG13 ' A' ' 7' ' ' ILE . 10.1 t80 60.6 138.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 0.73 . . . . 0.0 111.019 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 71.57 -60.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 109.369 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -94.78 26.04 3.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 108.258 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.446 HG13 ' CA ' ' A' ' 4' ' ' TYR . 68.8 mt -51.06 -60.09 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.07 -50.74 14.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.425 1.078 . . . . 0.0 109.278 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.9 t -57.13 -39.65 68.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.528 1.143 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.61 -63.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.327 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.77 -41.37 86.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.44 96.48 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.443 1.09 . . . . 0.0 110.962 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.428 ' HB1' ' CB ' ' A' ' 17' ' ' TYR . . . -73.47 -54.54 8.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.353 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -40.69 -28.71 0.22 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.497 1.123 . . . . 0.0 111.079 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 14.3 p -91.17 -51.12 5.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 0.0 110.488 179.869 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -148.69 72.97 0.29 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.446 1.091 . . . . 0.0 111.022 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.534 ' CE2' ' CE1' ' A' ' 18' ' ' PHE . 26.2 p90 -78.02 -34.56 50.62 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.499 0.764 . . . . 0.0 110.994 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.534 ' CE1' ' CE2' ' A' ' 17' ' ' TYR . 96.3 m-85 -38.19 -31.53 0.05 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 111.055 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 17' ' ' TYR . 14.0 mt -41.05 123.64 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 41.3 t80 54.15 42.05 31.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 111.005 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.41 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.1 OUTLIER -143.93 -51.25 0.31 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.045 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 4.4 m95 -111.32 41.94 1.77 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.13 . . . . 0.0 107.975 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.82 129.54 48.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 109.26 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 CA-C-O 120.562 0.22 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -155.83 169.2 24.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.427 1.079 . . . . 0.0 109.363 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 132.66 -52.99 0.81 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.516 1.135 . . . . 0.0 111.089 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 32.8 t80 58.82 155.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.563 0.802 . . . . 0.0 111.058 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 70.98 -63.82 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 29.8 p -50.13 -27.14 5.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 108.327 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 85.9 mt -66.11 -55.4 19.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.25 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.8 -57.8 4.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 64.8 t -52.42 -36.74 22.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.07 -58.98 5.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -59.17 -41.33 88.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.254 -179.913 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.57 -53.31 44.81 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.92 -45.27 82.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 0.778 . . . . 0.0 109.337 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.76 20.94 29.12 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' ALA . 4.8 m -49.27 -60.3 2.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 0.742 . . . . 0.0 110.342 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -158.97 77.19 0.19 Allowed Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.461 1.101 . . . . 0.0 110.976 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.554 ' HB3' ' CD1' ' A' ' 18' ' ' PHE . 8.4 t80 -86.51 -32.06 20.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.569 0.805 . . . . 0.0 111.067 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.554 ' CD1' ' HB3' ' A' ' 17' ' ' TYR . 2.2 m-85 -119.33 -62.98 1.44 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.6 mt 40.58 -100.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.442 1.089 . . . . 0.0 109.269 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.45 ' O ' ' N ' ' A' ' 23' ' ' LYS . 2.2 t80 -49.68 -37.65 29.57 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -47.8 -36.7 12.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.969 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.463 ' O ' ' CD ' ' A' ' 23' ' ' LYS . 4.9 m95 -93.93 38.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.463 ' CD ' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -140.49 178.26 7.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.428 0.156 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 60.52 155.51 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.579 1.174 . . . . 0.0 109.277 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 134.68 -51.11 0.84 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.461 1.1 . . . . 0.0 110.976 179.902 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -64.4 96.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 0.738 . . . . 0.0 111.042 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -135.79 -53.25 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.1 m -113.49 25.87 10.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 0.0 108.328 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 46.7 mm -108.0 -58.76 3.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.96 -45.29 58.84 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.543 1.152 . . . . 0.0 109.245 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 99.5 t -56.74 -47.31 82.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.56 -66.5 0.46 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -50.12 -45.65 53.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.64 -47.54 89.59 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -67.53 -45.8 74.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 0.767 . . . . 0.0 109.334 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.9 21.43 27.1 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.475 1.11 . . . . 0.0 110.936 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.44 ' N ' ' O ' ' A' ' 11' ' ' ALA . 1.1 m -55.3 -55.19 34.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 0.737 . . . . 0.0 110.388 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -118.07 -93.86 1.64 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.566 1.166 . . . . 0.0 111.015 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.425 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 6.6 t80 -178.79 -51.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 0.736 . . . . 0.0 110.99 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -57.6 -19.8 28.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 111.021 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -41.08 127.42 2.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.408 ' CD2' ' O ' ' A' ' 20' ' ' PHE . 71.8 t80 56.51 45.73 21.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.933 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -155.81 -45.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.982 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 5.6 m95 -122.56 41.85 3.32 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.41 166.51 20.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 17.2 pttm . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.951 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 11.2 m-85 . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.455 0.169 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.5 m120 60.91 154.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 93.32 -50.45 2.42 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.577 1.173 . . . . 0.0 111.032 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.0 t80 51.0 57.58 6.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 0.757 . . . . 0.0 111.038 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 mt -124.44 -64.73 1.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 109.353 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 9.2 p -62.29 -22.43 66.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 108.274 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 31.8 mm -42.3 -43.2 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.374 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.81 -49.48 58.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 85.1 t -64.85 -37.74 80.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.563 1.165 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.47 -53.8 54.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.83 16.37 11.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -112.4 -27.95 3.7 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 0.0 111.06 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.4 ' O ' ' CE1' ' A' ' 17' ' ' TYR . . . -80.72 -44.75 18.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 0.0 109.315 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -87.91 18.57 38.94 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.481 1.113 . . . . 0.0 110.928 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 5.2 m -55.18 -62.65 1.52 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.564 0.803 . . . . 0.0 110.351 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -108.55 50.78 0.76 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.517 1.135 . . . . 0.0 111.018 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.4 ' CE1' ' O ' ' A' ' 13' ' ' ALA . 6.3 m-85 -120.28 -51.2 2.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 0.756 . . . . 0.0 111.015 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 18' ' ' PHE . 8.0 p90 -78.47 -24.71 45.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.89 -42.86 8.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.494 1.121 . . . . 0.0 109.221 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 82.3 m-85 -64.21 -44.62 91.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 3.6 m -59.61 -47.85 83.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.967 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.546 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -65.29 -20.65 66.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 108.06 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.06 -73.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.588 1.18 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 11.0 mmtt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 109.264 179.926 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 3.8 t80 . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.514 0.197 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 71.3 m-80 -65.59 88.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -77.83 -47.0 8.96 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.466 1.104 . . . . 0.0 111.061 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 12.3 t80 59.7 121.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 0.775 . . . . 0.0 110.954 179.903 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.42 ' C ' ' N ' ' A' ' 7' ' ' ILE . 0.2 OUTLIER 71.26 -60.61 0.51 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.252 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 4.2 t -43.32 -29.52 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 108.243 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.42 ' N ' ' C ' ' A' ' 5' ' ' LEU . 29.1 mt -53.13 -58.64 2.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.57 -56.48 5.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 82.9 t -57.18 -42.29 79.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.095 . . . . 0.0 109.331 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.31 -60.04 4.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.346 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -57.03 -43.04 81.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.555 1.16 . . . . 0.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -46.03 95.14 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.98 62.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 0.775 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -90.36 26.14 11.06 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.54 1.15 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.416 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.3 m -39.37 -59.88 1.0 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.453 0.737 . . . . 0.0 110.453 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -118.86 -105.08 2.18 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.45 1.094 . . . . 0.0 110.994 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 6.6 t80 -173.46 -47.21 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 0.765 . . . . 0.0 110.933 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 10.8 p90 -113.57 -36.47 4.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 111.039 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -51.37 -44.19 62.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -78.22 -20.48 51.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 111.043 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 27.7 t -72.6 -43.5 63.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 110.019 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 24.8 m95 -64.16 -20.62 66.12 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -84.46 -63.31 1.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.3 mptt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 109.261 -179.974 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.536 0.208 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.7 p30 41.02 83.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -56.84 -47.75 83.83 Favored Glycine 0 CA--C 1.528 0.903 0 O-C-N 124.484 1.115 . . . . 0.0 111.018 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.418 ' O ' ' N ' ' A' ' 6' ' ' CYS . 0.4 OUTLIER 179.77 45.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 0.736 . . . . 0.0 110.97 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 69.1 -67.3 0.22 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . 0.418 ' N ' ' O ' ' A' ' 4' ' ' TYR . 95.9 m -59.42 -23.04 62.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.328 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.485 ' N ' ' CD1' ' A' ' 7' ' ' ILE . 1.9 mp -88.56 -36.12 8.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.61 -51.18 69.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ALA . 97.5 t -53.13 -44.72 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -47.55 -56.71 6.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.67 -32.16 68.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.366 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -94.8 17.01 60.04 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.6 ' O ' ' CE1' ' A' ' 17' ' ' TYR . . . -119.92 -41.59 2.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 0.762 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.11 13.33 61.78 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 0.0 110.959 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 80.9 p -41.1 -57.69 1.98 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 0.79 . . . . 0.0 110.394 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -152.29 75.76 0.24 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.48 1.113 . . . . 0.0 111.012 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.6 ' CE1' ' O ' ' A' ' 13' ' ' ALA . 10.4 m-85 -121.33 -50.17 2.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 0.754 . . . . 0.0 111.022 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 91.8 m-85 -60.12 -31.42 70.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 111.086 179.912 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 11.0 mt -43.83 -50.76 7.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 13.8 m-85 -104.07 36.56 2.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -139.74 -50.65 0.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.573 1.17 . . . . 0.0 110.019 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.463 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.2 OUTLIER -92.82 -20.79 20.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 107.973 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 mptt 54.76 94.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.251 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.426 1.079 . . . . 0.0 109.357 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 . . . . . 0 N--CA 1.452 -0.367 0 CA-C-O 120.486 0.184 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 9.5 p-10 -110.35 121.48 45.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -169.86 -40.25 0.03 OUTLIER Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.501 1.126 . . . . 0.0 110.955 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.455 ' CG ' ' N ' ' A' ' 5' ' ' LEU . 60.6 t80 53.88 172.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.543 0.79 . . . . 0.0 110.972 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.455 ' N ' ' CG ' ' A' ' 4' ' ' TYR . 0.2 OUTLIER 71.13 -60.59 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.358 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -52.16 -29.84 24.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 108.312 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.3 mp -81.34 -44.25 20.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.548 1.155 . . . . 0.0 109.292 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.14 -53.68 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.7 t -55.93 -45.98 80.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.25 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.11 -54.69 8.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.13 -38.98 84.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -88.49 19.35 36.79 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.443 1.09 . . . . 0.0 110.977 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -118.61 -46.41 2.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.43 0.723 . . . . 0.0 109.27 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -91.94 20.09 44.75 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 53.7 m -131.91 -49.38 0.95 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.433 0.725 . . . . 0.0 110.331 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -99.12 50.74 1.17 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.566 1.166 . . . . 0.0 110.981 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 21.5 t80 -104.09 -40.04 6.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 0.787 . . . . 0.0 110.979 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 5.8 m-85 -80.02 -0.97 37.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -50.87 137.0 21.51 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.123 . . . . 0.0 109.221 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.432 ' O ' ' CG ' ' A' ' 20' ' ' PHE . 28.5 t80 40.03 45.23 1.6 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.152 . . . . 0.0 110.991 179.92 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -141.64 -53.61 0.45 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.919 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.462 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.2 OUTLIER -92.39 -20.74 20.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.132 . . . . 0.0 108.0 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 59.49 -91.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.32 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.496 ' O ' ' CD1' ' A' ' 1' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.492 0.187 . . . . 0.0 111.018 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 16.0 p-10 -176.7 168.29 2.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 97.15 -54.48 1.32 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.574 1.171 . . . . 0.0 110.993 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 7.5 t80 48.71 87.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 0.731 . . . . 0.0 110.929 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 mp -139.51 -64.22 0.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.349 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.2 m -134.62 25.67 3.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 108.302 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 14.3 mt -93.35 -54.56 7.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.082 . . . . 0.0 109.304 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 11' ' ' ALA . . . -68.26 -61.6 1.77 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.0 t -41.01 -49.91 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.01 -44.69 91.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 8' ' ' ALA . . . -63.16 -45.19 93.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -77.43 -5.78 86.03 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -93.89 -55.64 3.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 0.743 . . . . 0.0 109.238 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 15' ' ' THR . . . -89.78 29.78 6.15 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.129 . . . . 0.0 111.092 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.401 ' C ' ' O ' ' A' ' 14' ' ' GLY . 80.6 p -38.83 -56.16 1.4 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.494 0.761 . . . . 0.0 110.375 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 143.14 82.47 0.06 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.453 1.095 . . . . 0.0 111.019 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 38.7 t80 -161.92 -52.67 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.41 0.712 . . . . 0.0 110.965 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 1.6 p90 -51.91 -21.44 2.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 111.038 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.4 mt -50.33 -50.59 50.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.364 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 53.7 m-85 -61.32 -19.7 62.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 111.004 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.64 -47.91 43.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.054 179.902 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.438 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.4 OUTLIER -85.41 -20.86 29.2 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -90.18 101.14 13.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 14.4 mmtp . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.985 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 34.7 m-85 . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.499 0.19 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 37.6 m-20 61.39 154.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 132.38 -50.87 0.87 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 0.0 111.008 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.51 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 25.3 t80 52.47 98.08 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 0.746 . . . . 0.0 111.018 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -140.62 109.19 5.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.165 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER 58.13 26.13 13.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 108.339 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.47 ' CG1' ' HA ' ' A' ' 4' ' ' TYR . 33.5 mm -47.2 -53.71 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.586 1.179 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.34 -61.11 2.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.341 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.4 t -41.35 -43.09 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.65 -58.26 9.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.41 -46.32 69.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.352 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.49 -54.58 33.07 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.38 -42.89 64.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 0.801 . . . . 0.0 109.324 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.39 20.28 31.32 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.547 1.155 . . . . 0.0 110.986 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.2 m -125.14 -54.64 1.6 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 0.792 . . . . 0.0 110.475 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -153.82 79.08 0.19 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.419 1.074 . . . . 0.0 110.974 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 13.9 t80 -106.43 -48.1 3.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.749 . . . . 0.0 110.946 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 21' ' ' SER . 7.0 p90 -112.79 -26.78 8.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 111.036 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.3 mt -41.89 -33.22 0.5 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -110.53 46.44 1.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 111.028 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' PHE . 55.8 p -138.96 -46.4 0.48 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.409 1.068 . . . . 0.0 110.048 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.48 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.2 OUTLIER -80.02 -20.65 44.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 107.927 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.408 ' C ' ' CD ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -64.74 145.14 56.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.566 1.166 . . . . 0.0 109.272 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.276 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.484 0.183 . . . . 0.0 110.968 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 67.9 m-20 40.53 73.03 0.13 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.432 ' CA ' HD12 ' A' ' 7' ' ' ILE . . . -130.32 51.32 0.86 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.52 1.137 . . . . 0.0 111.012 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -122.47 141.62 51.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 0.802 . . . . 0.0 111.016 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.418 ' C ' ' N ' ' A' ' 7' ' ' ILE . 0.2 OUTLIER 70.34 -61.25 0.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . 0.409 ' SG ' ' CD1' ' A' ' 7' ' ' ILE . 7.3 p -44.79 -28.09 0.59 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 108.258 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.432 HD12 ' CA ' ' A' ' 3' ' ' GLY . 1.8 mp -70.69 -55.55 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.27 -56.3 7.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.1 t -57.17 -41.44 77.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.89 -56.99 15.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.83 -42.52 97.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.58 -46.16 94.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.79 -54.8 29.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 0.803 . . . . 0.0 109.303 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -89.8 29.97 6.05 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.535 1.147 . . . . 0.0 110.98 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.6 m -39.02 -59.84 0.94 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 0.758 . . . . 0.0 110.438 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -172.97 89.03 0.08 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.481 1.113 . . . . 0.0 111.002 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 11.0 m-85 -87.47 -63.98 1.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 0.783 . . . . 0.0 111.026 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.418 ' O ' ' N ' ' A' ' 21' ' ' SER . 8.1 p90 -40.03 -39.44 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.15 . . . . 0.0 111.04 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.43 -40.23 5.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 27.7 m-85 -82.89 -28.75 29.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.418 ' N ' ' O ' ' A' ' 18' ' ' PHE . 23.0 t -100.63 33.13 2.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.041 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.439 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 1.0 OUTLIER -107.06 -20.76 13.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 108.017 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.97 128.62 34.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.429 ' O ' ' CD1' ' A' ' 1' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 CA-C-O 120.499 0.19 . . . . 0.0 111.028 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.4 m120 -160.59 85.22 0.71 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -109.58 49.95 0.81 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.583 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 9.0 p90 -111.15 24.04 13.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.439 0.729 . . . . 0.0 111.029 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 5.1 mt -64.68 -67.59 0.42 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.2 m -138.32 25.93 2.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 108.327 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 87.2 mt -108.69 -55.37 5.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.63 -42.84 81.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.9 t -61.73 -46.58 96.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 109.357 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.45 -67.97 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -52.57 -42.5 64.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.122 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -59.61 -38.98 94.51 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.495 1.122 . . . . 0.0 110.967 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -78.8 -44.59 22.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 0.793 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.73 21.21 27.6 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.436 1.085 . . . . 0.0 110.999 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.431 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER -62.34 -59.77 4.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.442 0.731 . . . . 0.0 110.394 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 147.38 60.29 0.01 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.127 . . . . 0.0 111.001 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 25.2 m-85 -64.66 -55.05 22.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 0.765 . . . . 0.0 110.959 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.438 ' O ' ' N ' ' A' ' 20' ' ' PHE . 6.1 p90 -121.28 -51.34 2.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 11.4 mt 41.5 -97.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.413 1.071 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 18' ' ' PHE . 1.3 t80 -77.6 55.58 1.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.1 m -144.82 -49.89 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.046 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.523 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -63.4 -20.74 65.8 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 107.99 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.94 121.59 10.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 179.921 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . 0.455 ' CB ' ' HB2' ' A' ' 10' ' ' ALA . 15.1 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.486 0.184 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 8.7 p-10 178.76 90.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 -179.919 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -112.38 48.57 0.92 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.119 . . . . 0.0 110.985 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.46 ' HA ' ' CD1' ' A' ' 7' ' ' ILE . 5.1 t80 59.95 145.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 0.747 . . . . 0.0 111.027 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 71.77 -60.17 0.53 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.425 1.078 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.1 m -94.66 26.2 3.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 108.312 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.46 ' CD1' ' HA ' ' A' ' 4' ' ' TYR . 14.2 mt -52.6 -66.45 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.583 1.177 . . . . 0.0 109.258 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.14 -46.78 66.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 86.8 t -48.59 -37.8 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.272 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.455 ' HB2' ' CB ' ' A' ' 1' ' ' TYR . . . -61.92 -60.47 3.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.26 -42.22 81.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.8 -43.43 99.23 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -72.86 -53.71 10.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -48.36 -26.26 4.85 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.926 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 35.2 m -66.55 -56.62 9.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 0.749 . . . . 0.0 110.413 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -164.49 80.27 0.12 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.36 1.038 . . . . 0.0 111.004 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 49.6 t80 -111.36 -49.01 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 0.765 . . . . 0.0 111.016 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.484 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 5.0 p90 -68.03 -22.39 64.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 110.936 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.484 ' N ' ' CD1' ' A' ' 18' ' ' PHE . 8.1 mt -40.48 -55.9 2.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 109.278 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 34.7 m-85 -104.65 46.89 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.984 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.2 t -146.6 -51.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 110.02 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -68.57 -20.64 64.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.487 1.117 . . . . 0.0 108.062 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.94 170.09 20.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 109.331 179.909 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 4.0 pttt . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.583 0.23 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.9 m120 51.25 84.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -96.68 49.22 1.62 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.486 1.116 . . . . 0.0 110.98 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 19.0 t80 53.15 -176.35 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.457 0.739 . . . . 0.0 111.015 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 71.73 -60.34 0.52 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.27 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.1 m -94.65 25.97 3.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.113 . . . . 0.0 108.291 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.4 mt -105.64 -49.57 8.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.13 -51.06 14.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.7 t -55.14 -48.39 76.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.15 -66.28 0.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -44.31 -49.04 9.6 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.465 1.103 . . . . 0.0 109.264 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.12 -51.72 56.57 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 111.02 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.21 -39.39 78.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -87.17 15.95 50.86 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.13 . . . . 0.0 110.969 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.6 m -117.81 -51.76 2.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 0.733 . . . . 0.0 110.384 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . 0.418 ' HA2' ' CG ' ' A' ' 19' ' ' LEU . . . -159.7 83.23 0.13 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.629 ' CD1' ' CE1' ' A' ' 18' ' ' PHE . 5.4 t80 -113.41 -39.85 4.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 0.809 . . . . 0.0 111.047 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.629 ' CE1' ' CD1' ' A' ' 17' ' ' TYR . 95.7 m-85 -117.1 -40.24 3.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 111.007 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.418 ' CG ' ' HA2' ' A' ' 16' ' ' GLY . 0.4 OUTLIER -44.52 -43.15 7.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.163 . . . . 0.0 109.283 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -102.21 32.74 3.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 110.99 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.402 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.2 OUTLIER -140.4 -46.82 0.42 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 110.075 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -20.55 19.17 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -106.82 -58.94 1.87 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 mmmt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.985 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 34.4 m-85 . . . . . 0 N--CA 1.454 -0.26 0 CA-C-O 120.514 0.197 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 17.2 p-10 -70.95 69.92 0.49 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -100.12 -38.56 3.53 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.494 1.121 . . . . 0.0 111.044 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.539 ' CE2' HG21 ' A' ' 7' ' ' ILE . 2.6 m-85 -140.87 115.41 9.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 0.752 . . . . 0.0 111.044 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -134.67 -57.06 0.83 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.4 m -78.22 -55.29 5.38 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.499 1.124 . . . . 0.0 108.323 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.539 HG21 ' CE2' ' A' ' 4' ' ' TYR . 5.5 mt -45.03 -47.18 3.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.545 1.153 . . . . 0.0 109.376 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.21 -67.29 0.29 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 73.5 t -52.0 -44.29 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.15 -59.49 4.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.401 1.063 . . . . 0.0 109.336 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -59.66 -41.3 90.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -74.2 -1.63 60.63 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.527 1.142 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -103.71 -46.02 4.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 0.733 . . . . 0.0 109.357 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -89.39 21.48 28.53 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.453 1.095 . . . . 0.0 111.002 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 81.1 p -39.9 -57.17 1.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 0.75 . . . . 0.0 110.422 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 176.33 89.78 0.08 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 111.012 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.2 m-30 -97.76 5.36 49.3 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.484 0.755 . . . . 0.0 111.016 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 20.4 m-85 -133.36 -51.94 0.88 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -52.08 -44.16 64.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 1.066 . . . . 0.0 109.369 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 26.0 m-85 -79.02 -20.23 49.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.91 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -73.36 -46.99 45.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.111 . . . . 0.0 110.004 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 29.2 m95 -58.08 -21.05 44.18 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -65.12 -65.44 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.374 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 tptt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.232 179.963 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 71.0 m-85 . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.504 0.192 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 9.5 t-20 -160.04 164.75 32.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.356 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 90.4 -52.45 3.42 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.558 1.162 . . . . 0.0 111.028 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.454 ' O ' ' CG ' ' A' ' 4' ' ' TYR . 1.3 p90 -41.41 127.19 2.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 0.748 . . . . 0.0 110.941 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -139.6 -48.45 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.273 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 30.1 p -111.46 -39.68 4.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 108.399 179.904 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 90.4 mt -41.75 -41.5 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.04 -64.76 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.933 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 13' ' ' ALA . 96.8 t -45.08 -49.61 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.581 1.176 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.79 -53.79 11.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.03 -34.98 79.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.381 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.06 18.3 45.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.56 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -114.5 -39.26 3.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 0.765 . . . . 0.0 109.289 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -84.3 10.28 61.68 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 4.2 p -84.6 -37.23 21.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 110.431 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -96.55 41.86 2.31 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.496 1.123 . . . . 0.0 111.006 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.56 ' CD1' ' O ' ' A' ' 13' ' ' ALA . 13.7 m-85 -129.43 -50.21 1.18 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.585 0.815 . . . . 0.0 110.954 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -90.53 -5.78 55.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.085 . . . . 0.0 110.952 -179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.0 mt -41.2 -63.0 0.74 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -84.71 46.47 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 110.986 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.1 m -149.24 -48.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 110.087 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.514 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -80.43 -20.62 43.47 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.502 1.126 . . . . 0.0 108.052 179.921 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.76 147.13 25.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.261 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 4.8 m-85 . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.469 0.176 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 12.6 p30 176.59 168.22 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 107.01 -54.21 0.58 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 16.7 p90 -94.12 145.79 24.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.983 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 mp -122.75 -63.18 1.29 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.3 m -140.71 22.53 2.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 108.284 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 91.3 mt -98.19 -53.43 7.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.49 -46.04 89.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.3 t -62.42 -43.56 98.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.269 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.06 -66.7 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.74 -43.47 65.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.65 -45.04 95.26 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.409 ' O ' ' N ' ' A' ' 17' ' ' TYR . . . -72.18 -58.22 3.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 0.769 . . . . 0.0 109.341 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -42.54 -30.06 0.82 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 5.5 m -74.34 -57.67 3.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 0.755 . . . . 0.0 110.455 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -128.51 64.76 0.59 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.475 1.11 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.409 ' N ' ' O ' ' A' ' 13' ' ' ALA . 20.1 t80 -72.65 -50.77 22.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 0.788 . . . . 0.0 110.999 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -87.85 -55.17 3.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 111.049 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' PHE . 12.3 mt 62.13 126.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 19' ' ' LEU . 66.7 t80 37.72 55.38 1.53 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.6 t -164.74 -53.97 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.563 1.164 . . . . 0.0 109.995 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.485 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -77.05 -20.62 55.64 Favored 'General case' 0 C--N 1.326 -0.415 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp 56.96 -89.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.357 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.43 ' N ' ' O ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.42 0.152 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -138.5 81.64 1.86 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -126.32 50.74 0.87 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.545 1.153 . . . . 0.0 111.043 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.435 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 25.3 p90 -120.42 108.71 14.44 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.52 0.776 . . . . 0.0 110.997 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.7 mt -125.92 -64.32 1.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.242 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.2 m -105.87 23.5 13.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 108.33 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 42.0 mm -97.07 -55.06 6.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.467 1.104 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.21 -52.57 22.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -52.14 -48.78 41.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.08 -63.44 1.3 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.449 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -48.45 -47.57 38.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -47.04 92.94 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.16 -41.48 99.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 0.774 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -87.64 16.28 50.76 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 110.958 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.449 ' CB ' ' O ' ' A' ' 11' ' ' ALA . 1.3 m -117.03 -59.75 1.92 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 110.352 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 174.92 91.87 0.08 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.508 1.13 . . . . 0.0 111.08 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 21.9 t80 -90.18 -50.56 5.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 0.77 . . . . 0.0 111.081 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.513 ' CG ' ' CD1' ' A' ' 22' ' ' TRP . 5.2 p90 -38.28 -47.66 1.22 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 0.0 111.045 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.416 ' N ' ' CD2' ' A' ' 18' ' ' PHE . 2.4 mt 58.02 -87.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 18' ' ' PHE . 52.0 m-85 -78.06 -35.08 49.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.479 1.112 . . . . 0.0 111.021 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -41.26 -41.72 1.95 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.014 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.513 ' CD1' ' CG ' ' A' ' 18' ' ' PHE . 9.8 m95 -82.6 -103.12 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.936 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.0 mmmp? 66.64 148.19 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 10.6 m-85 . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.544 0.211 . . . . 0.0 110.932 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 19.4 p-10 178.39 84.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -130.16 50.04 0.9 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.571 1.169 . . . . 0.0 110.971 -179.927 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 35.0 m-85 -113.6 135.93 53.37 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 0.765 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 15.6 mt -101.3 -61.36 1.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.7 m -144.4 24.72 1.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.237 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 58.3 mt -94.21 -55.15 6.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.34 -58.76 5.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.6 t -46.8 -49.08 7.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -42.57 -59.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.55 -36.4 73.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.39 19.9 37.25 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.525 1.141 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -119.94 -48.46 2.35 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.508 0.769 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -92.36 20.08 46.12 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.161 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 3.4 m -112.81 -59.36 2.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 0.779 . . . . 0.0 110.392 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -164.72 74.17 0.17 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.488 1.118 . . . . 0.0 110.991 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.451 ' CD1' ' CE1' ' A' ' 18' ' ' PHE . 5.8 t80 -127.65 -51.13 1.37 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.527 0.781 . . . . 0.0 111.045 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.451 ' CE1' ' CD1' ' A' ' 17' ' ' TYR . 24.3 m-85 -103.58 12.13 35.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 110.971 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -42.34 142.23 0.82 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.41 ' N ' ' HD3' ' A' ' 23' ' ' LYS . 39.2 t80 37.74 58.33 1.4 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.975 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' SER . . . . . 0.431 ' HA ' ' CG ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -155.02 -45.29 0.08 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.957 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.486 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -81.1 -20.56 41.19 Favored 'General case' 0 C--N 1.324 -0.526 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.41 ' HD3' ' N ' ' A' ' 20' ' ' PHE . 0.0 OUTLIER -89.24 -35.2 16.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.586 1.179 . . . . 0.0 109.286 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.431 ' CG ' ' HA ' ' A' ' 21' ' ' SER . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.495 0.188 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 19.4 p-10 -148.5 84.73 1.49 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 109.404 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -133.31 49.95 0.9 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.506 1.129 . . . . 0.0 111.021 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.475 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 24.2 p90 -122.26 67.93 0.94 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.5 0.765 . . . . 0.0 110.998 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.0 mt -123.11 -61.74 1.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 7.1 t -90.14 -59.01 2.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 108.299 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.0 mp -40.71 -60.06 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 0.0 109.336 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.73 -63.45 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.0 t -48.02 -41.78 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.5 -60.33 3.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.41 -43.18 83.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 0.0 109.314 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -60.33 -46.72 93.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.507 1.129 . . . . 0.0 111.045 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.13 -42.55 80.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.513 0.772 . . . . 0.0 109.25 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.17 19.58 34.22 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.481 1.113 . . . . 0.0 110.989 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.3 m -42.46 -62.39 0.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 0.783 . . . . 0.0 110.406 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -133.01 60.9 0.66 Allowed Glycine 0 CA--C 1.529 0.918 0 O-C-N 124.536 1.148 . . . . 0.0 110.952 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.737 ' CZ ' ' CE1' ' A' ' 18' ' ' PHE . 8.9 t80 -41.51 -70.25 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.763 . . . . 0.0 111.075 179.893 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.737 ' CE1' ' CZ ' ' A' ' 17' ' ' TYR . 6.4 m-30 -112.38 17.75 19.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 111.015 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -82.46 56.1 3.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.464 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 4.4 t80 -179.72 -37.88 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 110.892 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 18.8 p -103.54 19.32 20.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.976 -179.921 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.51 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.7 OUTLIER -106.62 -20.58 13.31 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.975 -1.121 . . . . 0.0 107.975 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.68 119.27 33.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.927 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 38.8 mm . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.79 -49.57 67.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.0 t -61.88 -46.4 96.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.27 -66.97 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.69 -41.57 64.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.336 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.16 -40.93 99.61 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.426 1.079 . . . . 0.0 111.052 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.68 -53.04 11.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 0.771 . . . . 0.0 109.23 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 0.0 111.001 -179.937 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.528 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 68.8 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.07 -50.74 14.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.425 1.078 . . . . 0.0 109.278 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.9 t -57.13 -39.65 68.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.528 1.143 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.528 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -57.61 -63.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.77 -41.37 86.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.44 96.48 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.443 1.09 . . . . 0.0 110.962 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.47 -54.54 8.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.353 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 O-C-N 124.497 1.123 . . . . 0.0 111.079 179.97 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.581 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 85.9 mt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.8 -57.8 4.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 64.8 t -52.42 -36.74 22.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.581 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -63.07 -58.98 5.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -59.17 -41.33 88.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.254 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.57 -53.31 44.81 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.92 -45.27 82.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 0.778 . . . . 0.0 109.337 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.993 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 46.7 mm . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.96 -45.29 58.84 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.543 1.152 . . . . 0.0 109.245 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 99.5 t -56.74 -47.31 82.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.56 -66.5 0.46 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -50.12 -45.65 53.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.64 -47.54 89.59 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -67.53 -45.8 74.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 0.767 . . . . 0.0 109.334 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 O-C-N 124.475 1.11 . . . . 0.0 110.936 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.405 HD13 ' HA ' ' A' ' 7' ' ' ILE . 31.8 mm . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.81 -49.48 58.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 85.1 t -64.85 -37.74 80.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.563 1.165 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.47 -53.8 54.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.83 16.37 11.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -112.4 -27.95 3.7 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 0.0 111.06 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -80.72 -44.75 18.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 0.0 109.315 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.075 0 O-C-N 124.481 1.113 . . . . 0.0 110.928 -179.951 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 29.1 mt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.57 -56.48 5.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 82.9 t -57.18 -42.29 79.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.095 . . . . 0.0 109.331 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.31 -60.04 4.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.346 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.03 -43.04 81.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.555 1.16 . . . . 0.0 109.349 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -46.03 95.14 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.98 62.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 0.775 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 O-C-N 124.54 1.15 . . . . 0.0 110.99 179.997 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.679 ' N ' HD12 ' A' ' 7' ' ' ILE . 1.9 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.61 -51.18 69.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ALA . 97.5 t -53.13 -44.72 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -47.55 -56.71 6.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.67 -32.16 68.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.366 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -94.8 17.01 60.04 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -119.92 -41.59 2.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 0.762 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 0.0 110.959 -179.981 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.3 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.14 -53.68 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.7 t -55.93 -45.98 80.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.25 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.11 -54.69 8.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.13 -38.98 84.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -88.49 19.35 36.79 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.443 1.09 . . . . 0.0 110.977 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -118.61 -46.41 2.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.43 0.723 . . . . 0.0 109.27 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.96 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 -179.966 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 14.3 mt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 11' ' ' ALA . . . -68.26 -61.6 1.77 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.0 t -41.01 -49.91 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.01 -44.69 91.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 8' ' ' ALA . . . -63.16 -45.19 93.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -77.43 -5.78 86.03 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -93.89 -55.64 3.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 0.743 . . . . 0.0 109.238 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.129 . . . . 0.0 111.092 179.936 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.464 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 33.5 mm . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.257 -0.645 . . . . 0.0 109.257 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.34 -61.11 2.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.341 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.4 t -41.35 -43.09 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.464 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -60.65 -58.26 9.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.41 -46.32 69.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.352 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.49 -54.58 33.07 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.38 -42.89 64.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 0.801 . . . . 0.0 109.324 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 O-C-N 124.547 1.155 . . . . 0.0 110.986 -179.982 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.436 ' N ' HD12 ' A' ' 7' ' ' ILE . 1.8 mp . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.27 -56.3 7.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.1 t -57.17 -41.44 77.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -58.89 -56.99 15.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.83 -42.52 97.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.58 -46.16 94.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.79 -54.8 29.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 0.803 . . . . 0.0 109.303 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.044 0 O-C-N 124.535 1.147 . . . . 0.0 110.98 -179.977 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 87.2 mt . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.63 -42.84 81.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.9 t -61.73 -46.58 96.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 109.357 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.45 -67.97 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.57 -42.5 64.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.122 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -59.61 -38.98 94.51 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.495 1.122 . . . . 0.0 110.967 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -78.8 -44.59 22.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 0.793 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.436 1.085 . . . . 0.0 110.999 179.955 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 14.2 mt . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.14 -46.78 66.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 86.8 t -48.59 -37.8 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.272 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.92 -60.47 3.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.26 -42.22 81.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.8 -43.43 99.23 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -72.86 -53.71 10.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.926 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.4 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.13 -51.06 14.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.7 t -55.14 -48.39 76.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.15 -66.28 0.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -44.31 -49.04 9.6 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.465 1.103 . . . . 0.0 109.264 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.12 -51.72 56.57 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 111.02 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.21 -39.39 78.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.13 . . . . 0.0 110.969 -179.999 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 mt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.376 -0.601 . . . . 0.0 109.376 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.21 -67.29 0.29 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 73.5 t -52.0 -44.29 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.15 -59.49 4.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.401 1.063 . . . . 0.0 109.336 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -59.66 -41.3 90.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -74.2 -1.63 60.63 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.527 1.142 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -103.71 -46.02 4.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 0.733 . . . . 0.0 109.357 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 O-C-N 124.453 1.095 . . . . 0.0 111.002 179.965 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 90.4 mt . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.04 -64.76 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.933 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 13' ' ' ALA . 96.8 t -45.08 -49.61 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.581 1.176 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.79 -53.79 11.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.03 -34.98 79.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.381 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.06 18.3 45.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -114.5 -39.26 3.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 0.765 . . . . 0.0 109.289 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 -179.973 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 91.3 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.49 -46.04 89.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.3 t -62.42 -43.56 98.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.269 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.06 -66.7 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.74 -43.47 65.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.65 -45.04 95.26 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -72.18 -58.22 3.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 0.769 . . . . 0.0 109.341 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.952 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 42.0 mm . . . . . 0 N--CA 1.451 -0.386 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.21 -52.57 22.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -52.14 -48.78 41.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.08 -63.44 1.3 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -48.45 -47.57 38.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -47.04 92.94 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.16 -41.48 99.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 0.774 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 110.958 -179.965 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 58.3 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.34 -58.76 5.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.6 t -46.8 -49.08 7.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -42.57 -59.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.55 -36.4 73.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.39 19.9 37.25 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.525 1.141 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -119.94 -48.46 2.35 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.508 0.769 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.161 . . . . 0.0 111.008 -179.994 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.554 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 4.0 mp . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.73 -63.45 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.0 t -48.02 -41.78 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.554 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -57.5 -60.33 3.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.41 -43.18 83.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 0.0 109.314 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -60.33 -46.72 93.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.507 1.129 . . . . 0.0 111.045 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.13 -42.55 80.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.513 0.772 . . . . 0.0 109.25 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.481 1.113 . . . . 0.0 110.989 -179.979 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.576 0.227 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 51.02 85.44 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.298 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -137.58 47.62 0.94 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.555 1.159 . . . . 0.0 111.033 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 1.1 t80 -174.03 175.62 2.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 0.759 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 64.86 111.23 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 64.85 22.72 12.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 108.349 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 38.8 mm -110.94 -52.06 6.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.544 1.153 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.79 -49.57 67.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.0 t -61.88 -46.4 96.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.27 -66.97 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -52.69 -41.57 64.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.16 -40.93 99.61 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.426 1.079 . . . . 0.0 111.052 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.68 -53.04 11.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 0.771 . . . . 0.0 109.23 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -89.9 27.63 7.98 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 0.0 111.001 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.483 ' CG2' ' N ' ' A' ' 16' ' ' GLY . 1.2 t -56.85 -49.76 74.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 0.786 . . . . 0.0 110.422 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.483 ' N ' ' CG2' ' A' ' 15' ' ' THR . . . -80.16 -97.53 0.33 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.516 1.135 . . . . 0.0 110.966 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 12.8 m-85 -119.49 -58.02 1.94 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 0.737 . . . . 0.0 110.944 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 58.4 m-85 -152.46 -52.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 110.969 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 21' ' ' SER . 0.3 OUTLIER 72.81 -164.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 0.0 109.235 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -37.88 -30.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 111.041 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -42.46 -46.04 4.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.009 179.95 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 6.5 m95 -125.01 42.46 3.27 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 108.003 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.48 144.79 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.3 mtpp . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 CA-C-O 120.453 0.168 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -156.46 173.91 16.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.64 -53.82 3.75 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.496 1.123 . . . . 0.0 110.946 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.446 ' CA ' HG13 ' A' ' 7' ' ' ILE . 10.1 t80 60.6 138.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 0.73 . . . . 0.0 111.019 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 71.57 -60.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 109.369 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -94.78 26.04 3.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 108.258 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.528 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 68.8 mt -51.06 -60.09 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.07 -50.74 14.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.425 1.078 . . . . 0.0 109.278 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.9 t -57.13 -39.65 68.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.528 1.143 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.528 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -57.61 -63.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.77 -41.37 86.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.44 96.48 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.443 1.09 . . . . 0.0 110.962 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.436 ' HB1' ' CB ' ' A' ' 17' ' ' TYR . . . -73.47 -54.54 8.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.353 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -40.69 -28.71 0.22 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.497 1.123 . . . . 0.0 111.079 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 14.3 p -91.17 -51.12 5.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 0.0 110.488 179.869 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -148.69 72.97 0.29 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.446 1.091 . . . . 0.0 111.022 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.534 ' CE2' ' CE1' ' A' ' 18' ' ' PHE . 26.2 p90 -78.02 -34.56 50.62 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.499 0.764 . . . . 0.0 110.994 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.534 ' CE1' ' CE2' ' A' ' 17' ' ' TYR . 96.3 m-85 -38.19 -31.53 0.05 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 111.055 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 17' ' ' TYR . 14.0 mt -41.05 123.64 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 41.3 t80 54.15 42.05 31.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 111.005 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.41 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.1 OUTLIER -143.93 -51.25 0.31 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.045 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 4.4 m95 -111.32 41.94 1.77 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.13 . . . . 0.0 107.975 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.82 129.54 48.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 109.26 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 CA-C-O 120.562 0.22 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -155.83 169.2 24.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.427 1.079 . . . . 0.0 109.363 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 132.66 -52.99 0.81 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.516 1.135 . . . . 0.0 111.089 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 32.8 t80 58.82 155.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.563 0.802 . . . . 0.0 111.058 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 70.98 -63.82 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 29.8 p -50.13 -27.14 5.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 108.327 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.581 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 85.9 mt -66.11 -55.4 19.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.25 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.8 -57.8 4.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 64.8 t -52.42 -36.74 22.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.581 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -63.07 -58.98 5.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -59.17 -41.33 88.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.254 -179.913 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.57 -53.31 44.81 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.92 -45.27 82.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 0.778 . . . . 0.0 109.337 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.76 20.94 29.12 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' ALA . 4.8 m -49.27 -60.3 2.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 0.742 . . . . 0.0 110.342 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.551 ' HA3' HD12 ' A' ' 19' ' ' LEU . . . -158.97 77.19 0.19 Allowed Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.461 1.101 . . . . 0.0 110.976 -179.913 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.553 ' HB3' ' CD1' ' A' ' 18' ' ' PHE . 8.4 t80 -86.51 -32.06 20.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.569 0.805 . . . . 0.0 111.067 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.553 ' CD1' ' HB3' ' A' ' 17' ' ' TYR . 2.2 m-85 -119.33 -62.98 1.44 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.551 HD12 ' HA3' ' A' ' 16' ' ' GLY . 10.6 mt 40.58 -100.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.442 1.089 . . . . 0.0 109.269 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.45 ' O ' ' N ' ' A' ' 23' ' ' LYS . 2.2 t80 -49.68 -37.65 29.57 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -47.8 -36.7 12.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.969 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.463 ' O ' ' CD ' ' A' ' 23' ' ' LYS . 4.9 m95 -93.93 38.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.463 ' CD ' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -140.49 178.26 7.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.428 0.156 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 60.52 155.51 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.579 1.174 . . . . 0.0 109.277 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 134.68 -51.11 0.84 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.461 1.1 . . . . 0.0 110.976 179.902 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -64.4 96.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 0.738 . . . . 0.0 111.042 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -135.79 -53.25 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.1 m -113.49 25.87 10.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 0.0 108.328 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 46.7 mm -108.0 -58.76 3.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.96 -45.29 58.84 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.543 1.152 . . . . 0.0 109.245 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 99.5 t -56.74 -47.31 82.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.56 -66.5 0.46 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -50.12 -45.65 53.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.64 -47.54 89.59 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -67.53 -45.8 74.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 0.767 . . . . 0.0 109.334 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.9 21.43 27.1 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.475 1.11 . . . . 0.0 110.936 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.44 ' N ' ' O ' ' A' ' 11' ' ' ALA . 1.1 m -55.3 -55.19 34.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 0.737 . . . . 0.0 110.388 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -118.07 -93.86 1.64 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.566 1.166 . . . . 0.0 111.015 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.425 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 6.6 t80 -178.79 -51.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 0.736 . . . . 0.0 110.99 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -57.6 -19.8 28.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 111.021 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -41.08 127.42 2.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.408 ' CD2' ' O ' ' A' ' 20' ' ' PHE . 71.8 t80 56.51 45.73 21.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.933 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -155.81 -45.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.982 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 5.6 m95 -122.56 41.85 3.32 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.41 166.51 20.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 17.2 pttm . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.951 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 11.2 m-85 . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.455 0.169 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.5 m120 60.91 154.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 93.32 -50.45 2.42 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.577 1.173 . . . . 0.0 111.032 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.0 t80 51.0 57.58 6.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 0.757 . . . . 0.0 111.038 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 mt -124.44 -64.73 1.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 109.353 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 9.2 p -62.29 -22.43 66.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 108.274 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.405 HD13 ' HA ' ' A' ' 7' ' ' ILE . 31.8 mm -42.3 -43.2 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.374 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.81 -49.48 58.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 85.1 t -64.85 -37.74 80.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.563 1.165 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.47 -53.8 54.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.83 16.37 11.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -112.4 -27.95 3.7 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 0.0 111.06 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.4 ' O ' ' CE1' ' A' ' 17' ' ' TYR . . . -80.72 -44.75 18.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 0.0 109.315 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -87.91 18.57 38.94 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.481 1.113 . . . . 0.0 110.928 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 5.2 m -55.18 -62.65 1.52 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.564 0.803 . . . . 0.0 110.351 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -108.55 50.78 0.76 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.517 1.135 . . . . 0.0 111.018 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.4 ' CE1' ' O ' ' A' ' 13' ' ' ALA . 6.3 m-85 -120.28 -51.2 2.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 0.756 . . . . 0.0 111.015 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 18' ' ' PHE . 8.0 p90 -78.47 -24.71 45.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.89 -42.86 8.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.494 1.121 . . . . 0.0 109.221 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 82.3 m-85 -64.21 -44.62 91.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 3.6 m -59.61 -47.85 83.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.967 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.546 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -65.29 -20.65 66.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 108.06 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.06 -73.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.588 1.18 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 11.0 mmtt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 109.264 179.926 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 3.8 t80 . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.514 0.197 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 71.3 m-80 -65.59 88.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -77.83 -47.0 8.96 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.466 1.104 . . . . 0.0 111.061 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 12.3 t80 59.7 121.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 0.775 . . . . 0.0 110.954 179.903 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.42 ' C ' ' N ' ' A' ' 7' ' ' ILE . 0.2 OUTLIER 71.26 -60.61 0.51 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.252 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 4.2 t -43.32 -29.52 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 108.243 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.42 ' N ' ' C ' ' A' ' 5' ' ' LEU . 29.1 mt -53.13 -58.64 2.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.57 -56.48 5.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 82.9 t -57.18 -42.29 79.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.095 . . . . 0.0 109.331 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.31 -60.04 4.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.346 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -57.03 -43.04 81.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.555 1.16 . . . . 0.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -46.03 95.14 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.98 62.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 0.775 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -90.36 26.14 11.06 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.54 1.15 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.416 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.3 m -39.37 -59.88 1.0 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.453 0.737 . . . . 0.0 110.453 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -118.86 -105.08 2.18 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.45 1.094 . . . . 0.0 110.994 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 6.6 t80 -173.46 -47.21 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 0.765 . . . . 0.0 110.933 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 10.8 p90 -113.57 -36.47 4.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 111.039 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -51.37 -44.19 62.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -78.22 -20.48 51.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 111.043 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 27.7 t -72.6 -43.5 63.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 110.019 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 24.8 m95 -64.16 -20.62 66.12 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -84.46 -63.31 1.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.3 mptt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 109.261 -179.974 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.536 0.208 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.498 ' ND2' ' O ' ' A' ' 2' ' ' ASN . 1.9 p-10 41.02 83.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.421 ' HA3' HG21 ' A' ' 7' ' ' ILE . . . -56.84 -47.75 83.83 Favored Glycine 0 CA--C 1.528 0.903 0 O-C-N 124.484 1.115 . . . . 0.0 111.018 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.574 ' CB ' HD13 ' A' ' 7' ' ' ILE . 0.4 OUTLIER 179.77 45.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 0.736 . . . . 0.0 110.97 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 69.1 -67.3 0.22 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' CYS . . . . . 0.418 ' N ' ' O ' ' A' ' 4' ' ' TYR . 95.9 m -59.42 -23.04 62.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.328 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.679 ' N ' HD12 ' A' ' 7' ' ' ILE . 1.9 mp -88.56 -36.12 8.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.61 -51.18 69.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ALA . 97.5 t -53.13 -44.72 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -47.55 -56.71 6.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.67 -32.16 68.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.366 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -94.8 17.01 60.04 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.6 ' O ' ' CE1' ' A' ' 17' ' ' TYR . . . -119.92 -41.59 2.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 0.762 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.11 13.33 61.78 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 0.0 110.959 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 80.9 p -41.1 -57.69 1.98 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 0.79 . . . . 0.0 110.394 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -152.29 75.76 0.24 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.48 1.113 . . . . 0.0 111.012 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.6 ' CE1' ' O ' ' A' ' 13' ' ' ALA . 10.4 m-85 -121.33 -50.17 2.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 0.754 . . . . 0.0 111.022 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 91.8 m-85 -60.12 -31.42 70.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 111.086 179.912 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 11.0 mt -43.83 -50.76 7.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 13.8 m-85 -104.07 36.56 2.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -139.74 -50.65 0.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.573 1.17 . . . . 0.0 110.019 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.463 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.2 OUTLIER -92.82 -20.79 20.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 107.973 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 mptt 54.76 94.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.251 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.426 1.079 . . . . 0.0 109.357 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 . . . . . 0 N--CA 1.452 -0.367 0 CA-C-O 120.486 0.184 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 9.5 p-10 -110.35 121.48 45.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -169.86 -40.25 0.03 OUTLIER Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.501 1.126 . . . . 0.0 110.955 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.455 ' CG ' ' N ' ' A' ' 5' ' ' LEU . 60.6 t80 53.88 172.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.543 0.79 . . . . 0.0 110.972 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.455 ' N ' ' CG ' ' A' ' 4' ' ' TYR . 0.2 OUTLIER 71.13 -60.59 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.358 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -52.16 -29.84 24.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 108.312 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.3 mp -81.34 -44.25 20.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.548 1.155 . . . . 0.0 109.292 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.14 -53.68 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.7 t -55.93 -45.98 80.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.25 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.11 -54.69 8.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.13 -38.98 84.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -88.49 19.35 36.79 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.443 1.09 . . . . 0.0 110.977 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -118.61 -46.41 2.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.43 0.723 . . . . 0.0 109.27 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -91.94 20.09 44.75 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 53.7 m -131.91 -49.38 0.95 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.433 0.725 . . . . 0.0 110.331 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -99.12 50.74 1.17 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.566 1.166 . . . . 0.0 110.981 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 21.5 t80 -104.09 -40.04 6.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 0.787 . . . . 0.0 110.979 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 5.8 m-85 -80.02 -0.97 37.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -50.87 137.0 21.51 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.123 . . . . 0.0 109.221 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.432 ' O ' ' CG ' ' A' ' 20' ' ' PHE . 28.5 t80 40.03 45.23 1.6 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.152 . . . . 0.0 110.991 179.92 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -141.64 -53.61 0.45 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.919 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.462 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.2 OUTLIER -92.39 -20.74 20.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.132 . . . . 0.0 108.0 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 59.49 -91.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.32 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.496 ' O ' ' CD1' ' A' ' 1' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.492 0.187 . . . . 0.0 111.018 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 16.0 p-10 -176.7 168.29 2.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 97.15 -54.48 1.32 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.574 1.171 . . . . 0.0 110.993 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 7.5 t80 48.71 87.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 0.731 . . . . 0.0 110.929 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 mp -139.51 -64.22 0.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.349 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.2 m -134.62 25.67 3.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 108.302 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 14.3 mt -93.35 -54.56 7.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.082 . . . . 0.0 109.304 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 11' ' ' ALA . . . -68.26 -61.6 1.77 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.0 t -41.01 -49.91 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.01 -44.69 91.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 8' ' ' ALA . . . -63.16 -45.19 93.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.45 ' HA2' HG22 ' A' ' 15' ' ' THR . . . -77.43 -5.78 86.03 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -93.89 -55.64 3.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 0.743 . . . . 0.0 109.238 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 15' ' ' THR . . . -89.78 29.78 6.15 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.129 . . . . 0.0 111.092 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.45 HG22 ' HA2' ' A' ' 12' ' ' GLY . 80.6 p -38.83 -56.16 1.4 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.494 0.761 . . . . 0.0 110.375 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 143.14 82.47 0.06 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.453 1.095 . . . . 0.0 111.019 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 38.7 t80 -161.92 -52.67 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.41 0.712 . . . . 0.0 110.965 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 1.6 p90 -51.91 -21.44 2.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 111.038 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.4 mt -50.33 -50.59 50.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.364 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 53.7 m-85 -61.32 -19.7 62.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 111.004 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.64 -47.91 43.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.054 179.902 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.438 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.4 OUTLIER -85.41 -20.86 29.2 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -90.18 101.14 13.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 14.4 mmtp . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.985 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 34.7 m-85 . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.499 0.19 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 37.6 m-20 61.39 154.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 132.38 -50.87 0.87 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 0.0 111.008 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.51 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 25.3 t80 52.47 98.08 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 0.746 . . . . 0.0 111.018 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -140.62 109.19 5.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.165 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER 58.13 26.13 13.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 108.339 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.5 ' CG1' ' HA ' ' A' ' 4' ' ' TYR . 33.5 mm -47.2 -53.71 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.586 1.179 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.34 -61.11 2.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.341 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.4 t -41.35 -43.09 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.464 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -60.65 -58.26 9.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.41 -46.32 69.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.352 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.49 -54.58 33.07 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.38 -42.89 64.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 0.801 . . . . 0.0 109.324 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.39 20.28 31.32 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.547 1.155 . . . . 0.0 110.986 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.2 m -125.14 -54.64 1.6 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 0.792 . . . . 0.0 110.475 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -153.82 79.08 0.19 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.419 1.074 . . . . 0.0 110.974 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 13.9 t80 -106.43 -48.1 3.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.749 . . . . 0.0 110.946 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 21' ' ' SER . 7.0 p90 -112.79 -26.78 8.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 111.036 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.3 mt -41.89 -33.22 0.5 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -110.53 46.44 1.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 111.028 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' PHE . 55.8 p -138.96 -46.4 0.48 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.409 1.068 . . . . 0.0 110.048 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.48 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.2 OUTLIER -80.02 -20.65 44.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 107.927 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.408 ' C ' ' CD ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -64.74 145.14 56.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.566 1.166 . . . . 0.0 109.272 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.276 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.484 0.183 . . . . 0.0 110.968 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 67.9 m-20 40.53 73.03 0.13 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.635 ' C ' HD13 ' A' ' 7' ' ' ILE . . . -130.32 51.32 0.86 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.52 1.137 . . . . 0.0 111.012 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -122.47 141.62 51.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 0.802 . . . . 0.0 111.016 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.418 ' C ' ' N ' ' A' ' 7' ' ' ILE . 0.2 OUTLIER 70.34 -61.25 0.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' CYS . . . . . 0.588 ' SG ' HD12 ' A' ' 7' ' ' ILE . 7.3 p -44.79 -28.09 0.59 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 108.258 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.635 HD13 ' C ' ' A' ' 3' ' ' GLY . 1.8 mp -70.69 -55.55 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.27 -56.3 7.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.1 t -57.17 -41.44 77.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -58.89 -56.99 15.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.83 -42.52 97.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.58 -46.16 94.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.79 -54.8 29.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 0.803 . . . . 0.0 109.303 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -89.8 29.97 6.05 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.535 1.147 . . . . 0.0 110.98 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.6 m -39.02 -59.84 0.94 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 0.758 . . . . 0.0 110.438 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -172.97 89.03 0.08 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.481 1.113 . . . . 0.0 111.002 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 11.0 m-85 -87.47 -63.98 1.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 0.783 . . . . 0.0 111.026 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.418 ' O ' ' N ' ' A' ' 21' ' ' SER . 8.1 p90 -40.03 -39.44 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.15 . . . . 0.0 111.04 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.43 -40.23 5.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 27.7 m-85 -82.89 -28.75 29.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.418 ' N ' ' O ' ' A' ' 18' ' ' PHE . 23.0 t -100.63 33.13 2.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.041 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.439 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 1.0 OUTLIER -107.06 -20.76 13.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 108.017 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.97 128.62 34.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.429 ' O ' ' CD1' ' A' ' 1' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 CA-C-O 120.499 0.19 . . . . 0.0 111.028 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.4 m120 -160.59 85.22 0.71 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -109.58 49.95 0.81 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.583 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 9.0 p90 -111.15 24.04 13.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.439 0.729 . . . . 0.0 111.029 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 5.1 mt -64.68 -67.59 0.42 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.2 m -138.32 25.93 2.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 108.327 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 87.2 mt -108.69 -55.37 5.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.63 -42.84 81.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.9 t -61.73 -46.58 96.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 109.357 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.45 -67.97 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -52.57 -42.5 64.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.122 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -59.61 -38.98 94.51 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.495 1.122 . . . . 0.0 110.967 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -78.8 -44.59 22.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 0.793 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.73 21.21 27.6 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.436 1.085 . . . . 0.0 110.999 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.431 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER -62.34 -59.77 4.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.442 0.731 . . . . 0.0 110.394 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 147.38 60.29 0.01 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.127 . . . . 0.0 111.001 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 25.2 m-85 -64.66 -55.05 22.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 0.765 . . . . 0.0 110.959 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.438 ' O ' ' N ' ' A' ' 20' ' ' PHE . 6.1 p90 -121.28 -51.34 2.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.466 HD23 ' HA ' ' A' ' 19' ' ' LEU . 11.4 mt 41.5 -97.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.413 1.071 . . . . 0.0 109.282 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 18' ' ' PHE . 1.3 t80 -77.6 55.58 1.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.1 m -144.82 -49.89 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.046 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.523 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -63.4 -20.74 65.8 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 107.99 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.94 121.59 10.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 179.921 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' TYR . . . . . 0.565 ' HB3' ' HB1' ' A' ' 10' ' ' ALA . 15.1 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.486 0.184 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 8.7 p-10 178.76 90.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 -179.919 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -112.38 48.57 0.92 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.119 . . . . 0.0 110.985 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.446 ' HA ' ' CD1' ' A' ' 7' ' ' ILE . 5.1 t80 59.95 145.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 0.747 . . . . 0.0 111.027 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 71.77 -60.17 0.53 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.425 1.078 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' CYS . . . . . 0.431 ' O ' ' HB2' ' A' ' 10' ' ' ALA . 1.1 m -94.66 26.2 3.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 108.312 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.446 ' CD1' ' HA ' ' A' ' 4' ' ' TYR . 14.2 mt -52.6 -66.45 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.583 1.177 . . . . 0.0 109.258 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.14 -46.78 66.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 86.8 t -48.59 -37.8 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.272 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.565 ' HB1' ' HB3' ' A' ' 1' ' ' TYR . . . -61.92 -60.47 3.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.26 -42.22 81.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.8 -43.43 99.23 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -72.86 -53.71 10.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -48.36 -26.26 4.85 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.926 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 35.2 m -66.55 -56.62 9.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 0.749 . . . . 0.0 110.413 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -164.49 80.27 0.12 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.36 1.038 . . . . 0.0 111.004 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 49.6 t80 -111.36 -49.01 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 0.765 . . . . 0.0 111.016 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.484 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 5.0 p90 -68.03 -22.39 64.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 110.936 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.484 ' N ' ' CD1' ' A' ' 18' ' ' PHE . 8.1 mt -40.48 -55.9 2.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 109.278 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 34.7 m-85 -104.65 46.89 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.984 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.2 t -146.6 -51.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 110.02 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -68.57 -20.64 64.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.487 1.117 . . . . 0.0 108.062 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.94 170.09 20.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 109.331 179.909 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 4.0 pttt . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.583 0.23 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.9 m120 51.25 84.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -96.68 49.22 1.62 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.486 1.116 . . . . 0.0 110.98 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 19.0 t80 53.15 -176.35 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.457 0.739 . . . . 0.0 111.015 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 71.73 -60.34 0.52 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.27 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.1 m -94.65 25.97 3.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.113 . . . . 0.0 108.291 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.4 mt -105.64 -49.57 8.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.13 -51.06 14.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.7 t -55.14 -48.39 76.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.15 -66.28 0.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -44.31 -49.04 9.6 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.465 1.103 . . . . 0.0 109.264 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.12 -51.72 56.57 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 111.02 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.21 -39.39 78.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -87.17 15.95 50.86 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.13 . . . . 0.0 110.969 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.6 m -117.81 -51.76 2.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 0.733 . . . . 0.0 110.384 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.439 ' HA2' HD11 ' A' ' 19' ' ' LEU . . . -159.7 83.23 0.13 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.629 ' CD1' ' CE1' ' A' ' 18' ' ' PHE . 5.4 t80 -113.41 -39.85 4.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 0.809 . . . . 0.0 111.047 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.629 ' CE1' ' CD1' ' A' ' 17' ' ' TYR . 95.7 m-85 -117.1 -40.24 3.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 111.007 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.439 HD11 ' HA2' ' A' ' 16' ' ' GLY . 0.4 OUTLIER -44.52 -43.15 7.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.163 . . . . 0.0 109.283 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -102.21 32.74 3.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 110.99 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.402 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.2 OUTLIER -140.4 -46.82 0.42 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 110.075 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -20.55 19.17 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -106.82 -58.94 1.87 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 mmmt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.985 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 34.4 m-85 . . . . . 0 N--CA 1.454 -0.26 0 CA-C-O 120.514 0.197 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 17.2 p-10 -70.95 69.92 0.49 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -100.12 -38.56 3.53 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.494 1.121 . . . . 0.0 111.044 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 2.6 m-85 -140.87 115.41 9.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 0.752 . . . . 0.0 111.044 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -134.67 -57.06 0.83 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.4 m -78.22 -55.29 5.38 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.499 1.124 . . . . 0.0 108.323 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 mt -45.03 -47.18 3.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.545 1.153 . . . . 0.0 109.376 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.21 -67.29 0.29 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 73.5 t -52.0 -44.29 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.15 -59.49 4.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.401 1.063 . . . . 0.0 109.336 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -59.66 -41.3 90.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.422 ' C ' HG23 ' A' ' 15' ' ' THR . . . -74.2 -1.63 60.63 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.527 1.142 . . . . 0.0 110.978 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -103.71 -46.02 4.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 0.733 . . . . 0.0 109.357 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -89.39 21.48 28.53 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.453 1.095 . . . . 0.0 111.002 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.422 HG23 ' C ' ' A' ' 12' ' ' GLY . 81.1 p -39.9 -57.17 1.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 0.75 . . . . 0.0 110.422 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 176.33 89.78 0.08 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 111.012 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.2 m-30 -97.76 5.36 49.3 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.484 0.755 . . . . 0.0 111.016 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 20.4 m-85 -133.36 -51.94 0.88 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -52.08 -44.16 64.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 1.066 . . . . 0.0 109.369 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 26.0 m-85 -79.02 -20.23 49.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.91 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -73.36 -46.99 45.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.111 . . . . 0.0 110.004 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 29.2 m95 -58.08 -21.05 44.18 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -65.12 -65.44 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.374 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 tptt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.232 179.963 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 71.0 m-85 . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.504 0.192 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 9.5 t-20 -160.04 164.75 32.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.356 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.495 ' O ' HD23 ' A' ' 5' ' ' LEU . . . 90.4 -52.45 3.42 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.558 1.162 . . . . 0.0 111.028 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.454 ' O ' ' CG ' ' A' ' 4' ' ' TYR . 1.3 p90 -41.41 127.19 2.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 0.748 . . . . 0.0 110.941 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.495 HD23 ' O ' ' A' ' 3' ' ' GLY . 0.5 OUTLIER -139.6 -48.45 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.273 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 30.1 p -111.46 -39.68 4.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 108.399 179.904 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 90.4 mt -41.75 -41.5 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.04 -64.76 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.933 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 13' ' ' ALA . 96.8 t -45.08 -49.61 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.581 1.176 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.79 -53.79 11.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.734 ' O ' HG23 ' A' ' 15' ' ' THR . . . -65.03 -34.98 79.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.381 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.06 18.3 45.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.56 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -114.5 -39.26 3.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 0.765 . . . . 0.0 109.289 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -84.3 10.28 61.68 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.734 HG23 ' O ' ' A' ' 11' ' ' ALA . 4.2 p -84.6 -37.23 21.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 110.431 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.55 ' HA2' HD12 ' A' ' 19' ' ' LEU . . . -96.55 41.86 2.31 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.496 1.123 . . . . 0.0 111.006 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.56 ' CD1' ' O ' ' A' ' 13' ' ' ALA . 13.7 m-85 -129.43 -50.21 1.18 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.585 0.815 . . . . 0.0 110.954 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -90.53 -5.78 55.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.085 . . . . 0.0 110.952 -179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.55 HD12 ' HA2' ' A' ' 16' ' ' GLY . 2.0 mt -41.2 -63.0 0.74 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -84.71 46.47 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 110.986 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.1 m -149.24 -48.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 110.087 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.514 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -80.43 -20.62 43.47 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.502 1.126 . . . . 0.0 108.052 179.921 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.76 147.13 25.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.261 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 4.8 m-85 . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.469 0.176 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 12.6 p30 176.59 168.22 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 107.01 -54.21 0.58 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 16.7 p90 -94.12 145.79 24.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.983 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 mp -122.75 -63.18 1.29 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.3 m -140.71 22.53 2.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 108.284 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 91.3 mt -98.19 -53.43 7.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.49 -46.04 89.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.3 t -62.42 -43.56 98.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.269 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.06 -66.7 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.74 -43.47 65.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.65 -45.04 95.26 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.409 ' O ' ' N ' ' A' ' 17' ' ' TYR . . . -72.18 -58.22 3.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 0.769 . . . . 0.0 109.341 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -42.54 -30.06 0.82 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 5.5 m -74.34 -57.67 3.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 0.755 . . . . 0.0 110.455 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -128.51 64.76 0.59 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.475 1.11 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.409 ' N ' ' O ' ' A' ' 13' ' ' ALA . 20.1 t80 -72.65 -50.77 22.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 0.788 . . . . 0.0 110.999 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -87.85 -55.17 3.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 111.049 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' PHE . 12.3 mt 62.13 126.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 19' ' ' LEU . 66.7 t80 37.72 55.38 1.53 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.6 t -164.74 -53.97 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.563 1.164 . . . . 0.0 109.995 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.485 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -77.05 -20.62 55.64 Favored 'General case' 0 C--N 1.326 -0.415 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp 56.96 -89.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.357 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.43 ' N ' ' O ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.42 0.152 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -138.5 81.64 1.86 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -126.32 50.74 0.87 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.545 1.153 . . . . 0.0 111.043 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.435 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 25.3 p90 -120.42 108.71 14.44 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.52 0.776 . . . . 0.0 110.997 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.7 mt -125.92 -64.32 1.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.242 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.2 m -105.87 23.5 13.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 108.33 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 42.0 mm -97.07 -55.06 6.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.467 1.104 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.21 -52.57 22.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -52.14 -48.78 41.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.08 -63.44 1.3 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.449 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -48.45 -47.57 38.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -47.04 92.94 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.16 -41.48 99.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 0.774 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -87.64 16.28 50.76 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 110.958 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.449 ' CB ' ' O ' ' A' ' 11' ' ' ALA . 1.3 m -117.03 -59.75 1.92 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 110.352 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 174.92 91.87 0.08 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.508 1.13 . . . . 0.0 111.08 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 21.9 t80 -90.18 -50.56 5.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 0.77 . . . . 0.0 111.081 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.513 ' CG ' ' CD1' ' A' ' 22' ' ' TRP . 5.2 p90 -38.28 -47.66 1.22 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 0.0 111.045 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.416 ' N ' ' CD2' ' A' ' 18' ' ' PHE . 2.4 mt 58.02 -87.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 18' ' ' PHE . 52.0 m-85 -78.06 -35.08 49.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.479 1.112 . . . . 0.0 111.021 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.458 ' CB ' ' HB2' ' A' ' 18' ' ' PHE . 0.3 OUTLIER -41.26 -41.72 1.95 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.014 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.513 ' CD1' ' CG ' ' A' ' 18' ' ' PHE . 9.8 m95 -82.6 -103.12 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.936 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.0 mmmp? 66.64 148.19 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 10.6 m-85 . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.544 0.211 . . . . 0.0 110.932 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 19.4 p-10 178.39 84.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -130.16 50.04 0.9 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.571 1.169 . . . . 0.0 110.971 -179.927 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 35.0 m-85 -113.6 135.93 53.37 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 0.765 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 15.6 mt -101.3 -61.36 1.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' CYS . . . . . 0.533 ' O ' ' HB2' ' A' ' 10' ' ' ALA . 1.7 m -144.4 24.72 1.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.237 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 58.3 mt -94.21 -55.15 6.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.34 -58.76 5.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.6 t -46.8 -49.08 7.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.533 ' HB2' ' O ' ' A' ' 6' ' ' CYS . . . -42.57 -59.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.55 -36.4 73.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.39 19.9 37.25 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.525 1.141 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -119.94 -48.46 2.35 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.508 0.769 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -92.36 20.08 46.12 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.161 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 3.4 m -112.81 -59.36 2.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 0.779 . . . . 0.0 110.392 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -164.72 74.17 0.17 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.488 1.118 . . . . 0.0 110.991 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.451 ' CD1' ' CE1' ' A' ' 18' ' ' PHE . 5.8 t80 -127.65 -51.13 1.37 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.527 0.781 . . . . 0.0 111.045 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.451 ' CE1' ' CD1' ' A' ' 17' ' ' TYR . 24.3 m-85 -103.58 12.13 35.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 110.971 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -42.34 142.23 0.82 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.41 ' N ' ' HD3' ' A' ' 23' ' ' LYS . 39.2 t80 37.74 58.33 1.4 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.975 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' SER . . . . . 0.417 ' HA ' ' CG ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -155.02 -45.29 0.08 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.957 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.486 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -81.1 -20.56 41.19 Favored 'General case' 0 C--N 1.324 -0.526 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.41 ' HD3' ' N ' ' A' ' 20' ' ' PHE . 0.0 OUTLIER -89.24 -35.2 16.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.586 1.179 . . . . 0.0 109.286 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.417 ' CG ' ' HA ' ' A' ' 21' ' ' SER . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.495 0.188 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 19.4 p-10 -148.5 84.73 1.49 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 109.404 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -133.31 49.95 0.9 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.506 1.129 . . . . 0.0 111.021 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.475 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 24.2 p90 -122.26 67.93 0.94 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.5 0.765 . . . . 0.0 110.998 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.439 ' O ' HG23 ' A' ' 9' ' ' VAL . 2.0 mt -123.11 -61.74 1.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 7.1 t -90.14 -59.01 2.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 108.299 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.554 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 4.0 mp -40.71 -60.06 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 0.0 109.336 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.73 -63.45 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.439 HG23 ' O ' ' A' ' 5' ' ' LEU . 60.0 t -48.02 -41.78 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.554 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -57.5 -60.33 3.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.41 -43.18 83.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 0.0 109.314 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -60.33 -46.72 93.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.507 1.129 . . . . 0.0 111.045 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.13 -42.55 80.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.513 0.772 . . . . 0.0 109.25 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.17 19.58 34.22 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.481 1.113 . . . . 0.0 110.989 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.3 m -42.46 -62.39 0.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 0.783 . . . . 0.0 110.406 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.414 ' HA2' HD13 ' A' ' 19' ' ' LEU . . . -133.01 60.9 0.66 Allowed Glycine 0 CA--C 1.529 0.918 0 O-C-N 124.536 1.148 . . . . 0.0 110.952 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.737 ' CZ ' ' CE1' ' A' ' 18' ' ' PHE . 8.9 t80 -41.51 -70.25 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.763 . . . . 0.0 111.075 179.893 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.737 ' CE1' ' CZ ' ' A' ' 17' ' ' TYR . 6.4 m-30 -112.38 17.75 19.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 111.015 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.414 HD13 ' HA2' ' A' ' 16' ' ' GLY . 0.7 OUTLIER -82.46 56.1 3.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.464 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 4.4 t80 -179.72 -37.88 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 110.892 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 18.8 p -103.54 19.32 20.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.976 -179.921 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.51 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.7 OUTLIER -106.62 -20.58 13.31 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.975 -1.121 . . . . 0.0 107.975 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.68 119.27 33.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 38.8 mm . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.79 -49.57 67.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.0 t -61.88 -46.4 96.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.27 -66.97 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.69 -41.57 64.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.336 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.16 -40.93 99.61 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.426 1.079 . . . . 0.0 111.052 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.68 -53.04 11.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 0.771 . . . . 0.0 109.23 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 0.0 111.001 -179.937 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.528 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 68.8 mt . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.07 -50.74 14.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.425 1.078 . . . . 0.0 109.278 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.9 t -57.13 -39.65 68.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.528 1.143 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.528 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -57.61 -63.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.77 -41.37 86.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.44 96.48 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.443 1.09 . . . . 0.0 110.962 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.47 -54.54 8.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.353 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 O-C-N 124.497 1.123 . . . . 0.0 111.079 179.97 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.581 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 85.9 mt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.8 -57.8 4.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 64.8 t -52.42 -36.74 22.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.581 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -63.07 -58.98 5.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -59.17 -41.33 88.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.254 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.57 -53.31 44.81 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.92 -45.27 82.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 0.778 . . . . 0.0 109.337 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.993 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 46.7 mm . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.96 -45.29 58.84 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.543 1.152 . . . . 0.0 109.245 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 99.5 t -56.74 -47.31 82.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.56 -66.5 0.46 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -50.12 -45.65 53.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.64 -47.54 89.59 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -67.53 -45.8 74.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 0.767 . . . . 0.0 109.334 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.987 0 O-C-N 124.475 1.11 . . . . 0.0 110.936 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.405 HD13 ' HA ' ' A' ' 7' ' ' ILE . 31.8 mm . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.81 -49.48 58.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 85.1 t -64.85 -37.74 80.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.563 1.165 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.47 -53.8 54.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.83 16.37 11.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -112.4 -27.95 3.7 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 0.0 111.06 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -80.72 -44.75 18.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 0.0 109.315 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.075 0 O-C-N 124.481 1.113 . . . . 0.0 110.928 -179.951 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 29.1 mt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.57 -56.48 5.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 82.9 t -57.18 -42.29 79.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.095 . . . . 0.0 109.331 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.31 -60.04 4.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.346 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.03 -43.04 81.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.555 1.16 . . . . 0.0 109.349 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -46.03 95.14 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.98 62.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 0.775 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 O-C-N 124.54 1.15 . . . . 0.0 110.99 179.997 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.679 ' N ' HD12 ' A' ' 7' ' ' ILE . 1.9 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.61 -51.18 69.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ALA . 97.5 t -53.13 -44.72 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -47.55 -56.71 6.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.67 -32.16 68.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.366 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -94.8 17.01 60.04 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.437 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -119.92 -41.59 2.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 0.762 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 0.0 110.959 -179.981 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.3 mp . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.14 -53.68 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.7 t -55.93 -45.98 80.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.25 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.11 -54.69 8.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.13 -38.98 84.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -88.49 19.35 36.79 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.443 1.09 . . . . 0.0 110.977 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -118.61 -46.41 2.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.43 0.723 . . . . 0.0 109.27 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.96 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 -179.966 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 14.3 mt . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 11' ' ' ALA . . . -68.26 -61.6 1.77 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.0 t -41.01 -49.91 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.01 -44.69 91.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 8' ' ' ALA . . . -63.16 -45.19 93.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -77.43 -5.78 86.03 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -93.89 -55.64 3.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 0.743 . . . . 0.0 109.238 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.129 . . . . 0.0 111.092 179.936 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.464 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 33.5 mm . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.257 -0.645 . . . . 0.0 109.257 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.34 -61.11 2.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.341 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.4 t -41.35 -43.09 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.464 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -60.65 -58.26 9.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.41 -46.32 69.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.352 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.49 -54.58 33.07 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.38 -42.89 64.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 0.801 . . . . 0.0 109.324 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.039 0 O-C-N 124.547 1.155 . . . . 0.0 110.986 -179.982 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.436 ' N ' HD12 ' A' ' 7' ' ' ILE . 1.8 mp . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.27 -56.3 7.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.1 t -57.17 -41.44 77.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -58.89 -56.99 15.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.83 -42.52 97.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.58 -46.16 94.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.79 -54.8 29.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 0.803 . . . . 0.0 109.303 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.044 0 O-C-N 124.535 1.147 . . . . 0.0 110.98 -179.977 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 87.2 mt . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.63 -42.84 81.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.9 t -61.73 -46.58 96.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 109.357 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.45 -67.97 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.57 -42.5 64.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.122 . . . . 0.0 109.313 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -59.61 -38.98 94.51 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.495 1.122 . . . . 0.0 110.967 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -78.8 -44.59 22.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 0.793 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.436 1.085 . . . . 0.0 110.999 179.955 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 14.2 mt . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.14 -46.78 66.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 86.8 t -48.59 -37.8 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.272 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.92 -60.47 3.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.26 -42.22 81.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.8 -43.43 99.23 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -72.86 -53.71 10.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.926 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.4 mt . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.13 -51.06 14.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.7 t -55.14 -48.39 76.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.15 -66.28 0.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -44.31 -49.04 9.6 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.465 1.103 . . . . 0.0 109.264 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.12 -51.72 56.57 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 111.02 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.21 -39.39 78.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.13 . . . . 0.0 110.969 -179.999 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 mt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.376 -0.601 . . . . 0.0 109.376 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.21 -67.29 0.29 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 73.5 t -52.0 -44.29 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.15 -59.49 4.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.401 1.063 . . . . 0.0 109.336 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -59.66 -41.3 90.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -74.2 -1.63 60.63 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.527 1.142 . . . . 0.0 110.978 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -103.71 -46.02 4.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 0.733 . . . . 0.0 109.357 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 O-C-N 124.453 1.095 . . . . 0.0 111.002 179.965 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 90.4 mt . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.04 -64.76 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.933 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 13' ' ' ALA . 96.8 t -45.08 -49.61 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.581 1.176 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.79 -53.79 11.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.03 -34.98 79.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.381 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.06 18.3 45.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -114.5 -39.26 3.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 0.765 . . . . 0.0 109.289 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 -179.973 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 91.3 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.49 -46.04 89.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.3 t -62.42 -43.56 98.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.269 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.06 -66.7 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.74 -43.47 65.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.65 -45.04 95.26 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -72.18 -58.22 3.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 0.769 . . . . 0.0 109.341 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.952 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 42.0 mm . . . . . 0 N--CA 1.451 -0.386 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.21 -52.57 22.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -52.14 -48.78 41.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.08 -63.44 1.3 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -48.45 -47.57 38.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -47.04 92.94 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.16 -41.48 99.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 0.774 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 110.958 -179.965 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 58.3 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.34 -58.76 5.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.6 t -46.8 -49.08 7.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -42.57 -59.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.55 -36.4 73.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.39 19.9 37.25 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.525 1.141 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -119.94 -48.46 2.35 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.508 0.769 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.161 . . . . 0.0 111.008 -179.994 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.554 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 4.0 mp . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.73 -63.45 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 60.0 t -48.02 -41.78 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.554 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -57.5 -60.33 3.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.41 -43.18 83.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 0.0 109.314 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -60.33 -46.72 93.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.507 1.129 . . . . 0.0 111.045 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.13 -42.55 80.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.513 0.772 . . . . 0.0 109.25 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.481 1.113 . . . . 0.0 110.989 -179.979 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.576 0.227 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.5 t-20 51.02 85.44 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.298 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -137.58 47.62 0.94 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.555 1.159 . . . . 0.0 111.033 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 1.1 t80 -174.03 175.62 2.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 0.759 . . . . 0.0 110.992 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 64.86 111.23 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 64.85 22.72 12.56 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 108.349 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 38.8 mm -110.94 -52.06 6.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.544 1.153 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.79 -49.57 67.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 61.0 t -61.88 -46.4 96.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.27 -66.97 0.4 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -52.69 -41.57 64.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.336 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.16 -40.93 99.61 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.426 1.079 . . . . 0.0 111.052 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.68 -53.04 11.31 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 0.771 . . . . 0.0 109.23 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -89.9 27.63 7.98 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.522 1.139 . . . . 0.0 111.001 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.483 ' CG2' ' N ' ' A' ' 16' ' ' GLY . 1.2 t -56.85 -49.76 74.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 0.786 . . . . 0.0 110.422 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.483 ' N ' ' CG2' ' A' ' 15' ' ' THR . . . -80.16 -97.53 0.33 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.516 1.135 . . . . 0.0 110.966 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 12.8 m-85 -119.49 -58.02 1.94 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.454 0.737 . . . . 0.0 110.944 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 58.4 m-85 -152.46 -52.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.522 1.138 . . . . 0.0 110.969 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 21' ' ' SER . 0.3 OUTLIER 72.81 -164.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.447 1.092 . . . . 0.0 109.235 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -37.88 -30.73 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 111.041 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.441 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -42.46 -46.04 4.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.009 179.95 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 6.5 m95 -125.01 42.46 3.27 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 108.003 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.48 144.79 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.3 mtpp . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 179.99 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 CA-C-O 120.453 0.168 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 1.3 t-20 -156.46 173.91 16.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 89.64 -53.82 3.75 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.496 1.123 . . . . 0.0 110.946 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.446 ' CA ' HG13 ' A' ' 7' ' ' ILE . 10.1 t80 60.6 138.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 0.73 . . . . 0.0 111.019 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 71.57 -60.25 0.52 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.119 . . . . 0.0 109.369 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -94.78 26.04 3.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 108.258 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.528 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 68.8 mt -51.06 -60.09 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.07 -50.74 14.85 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.425 1.078 . . . . 0.0 109.278 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 67.9 t -57.13 -39.65 68.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.528 1.143 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.528 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -57.61 -63.39 1.25 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.456 1.097 . . . . 0.0 109.327 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.77 -41.37 86.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.263 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.44 96.48 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.443 1.09 . . . . 0.0 110.962 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.436 ' HB1' ' CB ' ' A' ' 17' ' ' TYR . . . -73.47 -54.54 8.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 0.0 109.353 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -40.69 -28.71 0.22 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.497 1.123 . . . . 0.0 111.079 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 14.3 p -91.17 -51.12 5.47 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 0.0 110.488 179.869 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -148.69 72.97 0.29 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.446 1.091 . . . . 0.0 111.022 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.534 ' CE2' ' CE1' ' A' ' 18' ' ' PHE . 26.2 p90 -78.02 -34.56 50.62 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.499 0.764 . . . . 0.0 110.994 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.534 ' CE1' ' CE2' ' A' ' 17' ' ' TYR . 96.3 m-85 -38.19 -31.53 0.05 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 111.055 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 17' ' ' TYR . 14.0 mt -41.05 123.64 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 41.3 t80 54.15 42.05 31.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 111.005 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.41 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.1 OUTLIER -143.93 -51.25 0.31 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.045 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 4.4 m95 -111.32 41.94 1.77 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.13 . . . . 0.0 107.975 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.82 129.54 48.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 109.26 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 CA-C-O 120.562 0.22 . . . . 0.0 111.025 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -155.83 169.2 24.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.427 1.079 . . . . 0.0 109.363 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 132.66 -52.99 0.81 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.516 1.135 . . . . 0.0 111.089 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 32.8 t80 58.82 155.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.563 0.802 . . . . 0.0 111.058 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 70.98 -63.82 0.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 29.8 p -50.13 -27.14 5.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 0.0 108.327 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.581 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 85.9 mt -66.11 -55.4 19.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 109.25 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.8 -57.8 4.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 64.8 t -52.42 -36.74 22.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.581 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -63.07 -58.98 5.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -59.17 -41.33 88.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 109.254 -179.913 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.57 -53.31 44.81 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.92 -45.27 82.52 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 0.778 . . . . 0.0 109.337 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.76 20.94 29.12 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.465 1.103 . . . . 0.0 111.008 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' ALA . 4.8 m -49.27 -60.3 2.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.461 0.742 . . . . 0.0 110.342 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.551 ' HA3' HD12 ' A' ' 19' ' ' LEU . . . -158.97 77.19 0.19 Allowed Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.461 1.101 . . . . 0.0 110.976 -179.913 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.553 ' HB3' ' CD1' ' A' ' 18' ' ' PHE . 8.4 t80 -86.51 -32.06 20.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.569 0.805 . . . . 0.0 111.067 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.553 ' CD1' ' HB3' ' A' ' 17' ' ' TYR . 2.2 m-85 -119.33 -62.98 1.44 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 111.026 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.551 HD12 ' HA3' ' A' ' 16' ' ' GLY . 10.6 mt 40.58 -100.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.442 1.089 . . . . 0.0 109.269 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.45 ' O ' ' N ' ' A' ' 23' ' ' LYS . 2.2 t80 -49.68 -37.65 29.57 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 0.0 110.995 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -47.8 -36.7 12.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.969 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.463 ' O ' ' CD ' ' A' ' 23' ' ' LYS . 4.9 m95 -93.93 38.85 1.07 Allowed 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.006 -1.109 . . . . 0.0 108.006 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.463 ' CD ' ' O ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -140.49 178.26 7.43 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 109.304 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 21.7 m-85 . . . . . 0 N--CA 1.453 -0.28 0 CA-C-O 120.428 0.156 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 60.52 155.51 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.579 1.174 . . . . 0.0 109.277 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 134.68 -51.11 0.84 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.461 1.1 . . . . 0.0 110.976 179.902 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 6.3 m-85 -64.4 96.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 0.738 . . . . 0.0 111.042 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -135.79 -53.25 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.1 m -113.49 25.87 10.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 0.0 108.328 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 46.7 mm -108.0 -58.76 3.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.96 -45.29 58.84 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.543 1.152 . . . . 0.0 109.245 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 99.5 t -56.74 -47.31 82.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 0.0 109.302 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.56 -66.5 0.46 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 109.255 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -50.12 -45.65 53.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.456 1.097 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.64 -47.54 89.59 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.487 1.117 . . . . 0.0 110.96 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -67.53 -45.8 74.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.503 0.767 . . . . 0.0 109.334 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.9 21.43 27.1 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.475 1.11 . . . . 0.0 110.936 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.44 ' N ' ' O ' ' A' ' 11' ' ' ALA . 1.1 m -55.3 -55.19 34.26 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.453 0.737 . . . . 0.0 110.388 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -118.07 -93.86 1.64 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.566 1.166 . . . . 0.0 111.015 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.425 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 6.6 t80 -178.79 -51.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 0.736 . . . . 0.0 110.99 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -57.6 -19.8 28.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.149 . . . . 0.0 111.021 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -41.08 127.42 2.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.348 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.408 ' CD2' ' O ' ' A' ' 20' ' ' PHE . 71.8 t80 56.51 45.73 21.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 110.933 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -155.81 -45.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.982 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 5.6 m95 -122.56 41.85 3.32 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.41 166.51 20.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 17.2 pttm . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.951 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 11.2 m-85 . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.455 0.169 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.5 m120 60.91 154.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.137 . . . . 0.0 109.311 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 93.32 -50.45 2.42 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.577 1.173 . . . . 0.0 111.032 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.0 t80 51.0 57.58 6.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 0.757 . . . . 0.0 111.038 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 mt -124.44 -64.73 1.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 109.353 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 9.2 p -62.29 -22.43 66.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 108.274 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.405 HD13 ' HA ' ' A' ' 7' ' ' ILE . 31.8 mm -42.3 -43.2 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.374 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.81 -49.48 58.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 109.33 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 85.1 t -64.85 -37.74 80.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.563 1.165 . . . . 0.0 109.321 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.47 -53.8 54.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.83 16.37 11.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -112.4 -27.95 3.7 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 0.0 111.06 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.4 ' O ' ' CE1' ' A' ' 17' ' ' TYR . . . -80.72 -44.75 18.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.543 0.79 . . . . 0.0 109.315 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -87.91 18.57 38.94 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.481 1.113 . . . . 0.0 110.928 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 5.2 m -55.18 -62.65 1.52 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.564 0.803 . . . . 0.0 110.351 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -108.55 50.78 0.76 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.517 1.135 . . . . 0.0 111.018 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.4 ' CE1' ' O ' ' A' ' 13' ' ' ALA . 6.3 m-85 -120.28 -51.2 2.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 0.756 . . . . 0.0 111.015 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 18' ' ' PHE . 8.0 p90 -78.47 -24.71 45.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.89 -42.86 8.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.494 1.121 . . . . 0.0 109.221 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 82.3 m-85 -64.21 -44.62 91.37 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 3.6 m -59.61 -47.85 83.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.967 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.546 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -65.29 -20.65 66.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 108.06 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.06 -73.48 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.588 1.18 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 11.0 mmtt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 109.264 179.926 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 3.8 t80 . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.514 0.197 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 71.3 m-80 -65.59 88.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.14 . . . . 0.0 109.289 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -77.83 -47.0 8.96 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.466 1.104 . . . . 0.0 111.061 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 12.3 t80 59.7 121.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 0.775 . . . . 0.0 110.954 179.903 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.42 ' C ' ' N ' ' A' ' 7' ' ' ILE . 0.2 OUTLIER 71.26 -60.61 0.51 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.252 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 4.2 t -43.32 -29.52 0.42 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.544 1.152 . . . . 0.0 108.243 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.42 ' N ' ' C ' ' A' ' 5' ' ' LEU . 29.1 mt -53.13 -58.64 2.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.57 -56.48 5.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.362 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 82.9 t -57.18 -42.29 79.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.095 . . . . 0.0 109.331 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.31 -60.04 4.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.346 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -57.03 -43.04 81.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.555 1.16 . . . . 0.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -46.03 95.14 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.17 -50.98 62.05 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.517 0.775 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -90.36 26.14 11.06 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.54 1.15 . . . . 0.0 110.99 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.416 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.3 m -39.37 -59.88 1.0 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.453 0.737 . . . . 0.0 110.453 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -118.86 -105.08 2.18 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.45 1.094 . . . . 0.0 110.994 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 6.6 t80 -173.46 -47.21 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.501 0.765 . . . . 0.0 110.933 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 10.8 p90 -113.57 -36.47 4.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 111.039 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -51.37 -44.19 62.06 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.234 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -78.22 -20.48 51.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.438 1.086 . . . . 0.0 111.043 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 27.7 t -72.6 -43.5 63.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 110.019 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 24.8 m95 -64.16 -20.62 66.12 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -84.46 -63.31 1.36 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.271 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.3 mptt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.11 . . . . 0.0 109.261 -179.974 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.536 0.208 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.7 p30 41.02 83.74 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.13 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.421 ' HA3' HG21 ' A' ' 7' ' ' ILE . . . -56.84 -47.75 83.83 Favored Glycine 0 CA--C 1.528 0.903 0 O-C-N 124.484 1.115 . . . . 0.0 111.018 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.574 ' CB ' HD13 ' A' ' 7' ' ' ILE . 0.4 OUTLIER 179.77 45.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 0.736 . . . . 0.0 110.97 -179.974 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 69.1 -67.3 0.22 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 0.0 109.313 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . 0.418 ' N ' ' O ' ' A' ' 4' ' ' TYR . 95.9 m -59.42 -23.04 62.32 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 108.328 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.679 ' N ' HD12 ' A' ' 7' ' ' ILE . 1.9 mp -88.56 -36.12 8.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.61 -51.18 69.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.288 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.437 ' O ' ' N ' ' A' ' 13' ' ' ALA . 97.5 t -53.13 -44.72 52.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.308 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -47.55 -56.71 6.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.67 -32.16 68.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.366 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -94.8 17.01 60.04 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.6 ' O ' ' CE1' ' A' ' 17' ' ' TYR . . . -119.92 -41.59 2.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 0.762 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.11 13.33 61.78 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 0.0 110.959 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 80.9 p -41.1 -57.69 1.98 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 0.79 . . . . 0.0 110.394 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -152.29 75.76 0.24 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.48 1.113 . . . . 0.0 111.012 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.6 ' CE1' ' O ' ' A' ' 13' ' ' ALA . 10.4 m-85 -121.33 -50.17 2.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 0.754 . . . . 0.0 111.022 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 91.8 m-85 -60.12 -31.42 70.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 111.086 179.912 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 11.0 mt -43.83 -50.76 7.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 109.278 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 13.8 m-85 -104.07 36.56 2.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 110.983 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -139.74 -50.65 0.5 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.573 1.17 . . . . 0.0 110.019 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.463 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.2 OUTLIER -92.82 -20.79 20.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 107.973 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 mptt 54.76 94.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.251 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.426 1.079 . . . . 0.0 109.357 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 . . . . . 0 N--CA 1.452 -0.367 0 CA-C-O 120.486 0.184 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 9.5 p-10 -110.35 121.48 45.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -169.86 -40.25 0.03 OUTLIER Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.501 1.126 . . . . 0.0 110.955 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.455 ' CG ' ' N ' ' A' ' 5' ' ' LEU . 60.6 t80 53.88 172.88 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.543 0.79 . . . . 0.0 110.972 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.455 ' N ' ' CG ' ' A' ' 4' ' ' TYR . 0.2 OUTLIER 71.13 -60.59 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.358 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -52.16 -29.84 24.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 108.312 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.3 mp -81.34 -44.25 20.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.548 1.155 . . . . 0.0 109.292 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.14 -53.68 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.329 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.7 t -55.93 -45.98 80.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 109.25 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.11 -54.69 8.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.13 -38.98 84.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.301 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -88.49 19.35 36.79 Favored Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.443 1.09 . . . . 0.0 110.977 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.413 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -118.61 -46.41 2.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.43 0.723 . . . . 0.0 109.27 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -91.94 20.09 44.75 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.514 1.134 . . . . 0.0 111.02 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 53.7 m -131.91 -49.38 0.95 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.433 0.725 . . . . 0.0 110.331 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -99.12 50.74 1.17 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.566 1.166 . . . . 0.0 110.981 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 21.5 t80 -104.09 -40.04 6.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 0.787 . . . . 0.0 110.979 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 5.8 m-85 -80.02 -0.97 37.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -50.87 137.0 21.51 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.123 . . . . 0.0 109.221 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.432 ' O ' ' CG ' ' A' ' 20' ' ' PHE . 28.5 t80 40.03 45.23 1.6 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.152 . . . . 0.0 110.991 179.92 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -141.64 -53.61 0.45 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.919 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.462 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.2 OUTLIER -92.39 -20.74 20.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.132 . . . . 0.0 108.0 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 59.49 -91.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.32 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.496 ' O ' ' CD1' ' A' ' 1' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.492 0.187 . . . . 0.0 111.018 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 16.0 p-10 -176.7 168.29 2.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 97.15 -54.48 1.32 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.574 1.171 . . . . 0.0 110.993 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 7.5 t80 48.71 87.52 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.443 0.731 . . . . 0.0 110.929 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 mp -139.51 -64.22 0.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.349 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.2 m -134.62 25.67 3.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 108.302 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 14.3 mt -93.35 -54.56 7.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.082 . . . . 0.0 109.304 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 11' ' ' ALA . . . -68.26 -61.6 1.77 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 79.0 t -41.01 -49.91 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.01 -44.69 91.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.584 1.178 . . . . 0.0 109.268 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 8' ' ' ALA . . . -63.16 -45.19 93.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.45 ' HA2' HG22 ' A' ' 15' ' ' THR . . . -77.43 -5.78 86.03 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -93.89 -55.64 3.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 0.743 . . . . 0.0 109.238 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 15' ' ' THR . . . -89.78 29.78 6.15 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.507 1.129 . . . . 0.0 111.092 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.45 HG22 ' HA2' ' A' ' 12' ' ' GLY . 80.6 p -38.83 -56.16 1.4 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.494 0.761 . . . . 0.0 110.375 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 143.14 82.47 0.06 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.453 1.095 . . . . 0.0 111.019 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 38.7 t80 -161.92 -52.67 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.41 0.712 . . . . 0.0 110.965 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 1.6 p90 -51.91 -21.44 2.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 111.038 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.4 mt -50.33 -50.59 50.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.364 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 53.7 m-85 -61.32 -19.7 62.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 111.004 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -72.64 -47.91 43.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.054 179.902 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.438 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.4 OUTLIER -85.41 -20.86 29.2 Favored 'General case' 0 C--N 1.325 -0.477 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 14.0 mmtt -90.18 101.14 13.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 14.4 mmtp . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.985 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 34.7 m-85 . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.499 0.19 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 37.6 m-20 61.39 154.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 132.38 -50.87 0.87 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.505 1.128 . . . . 0.0 111.008 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.51 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 25.3 t80 52.47 98.08 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.468 0.746 . . . . 0.0 111.018 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -140.62 109.19 5.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.165 . . . . 0.0 109.271 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER 58.13 26.13 13.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 108.339 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.5 ' CG1' ' HA ' ' A' ' 4' ' ' TYR . 33.5 mm -47.2 -53.71 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.586 1.179 . . . . 0.0 109.257 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.34 -61.11 2.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.341 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 75.4 t -41.35 -43.09 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.437 1.086 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.464 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -60.65 -58.26 9.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -53.41 -46.32 69.68 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.352 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -62.49 -54.58 33.07 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.38 -42.89 64.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 0.801 . . . . 0.0 109.324 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.39 20.28 31.32 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.547 1.155 . . . . 0.0 110.986 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.2 m -125.14 -54.64 1.6 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 0.792 . . . . 0.0 110.475 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -153.82 79.08 0.19 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.419 1.074 . . . . 0.0 110.974 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 13.9 t80 -106.43 -48.1 3.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.749 . . . . 0.0 110.946 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 21' ' ' SER . 7.0 p90 -112.79 -26.78 8.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 111.036 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 10.3 mt -41.89 -33.22 0.5 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -110.53 46.44 1.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 111.028 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' PHE . 55.8 p -138.96 -46.4 0.48 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.409 1.068 . . . . 0.0 110.048 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.48 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.2 OUTLIER -80.02 -20.65 44.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.141 . . . . 0.0 107.927 -179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.408 ' C ' ' CD ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -64.74 145.14 56.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.566 1.166 . . . . 0.0 109.272 -179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.276 -179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.484 0.183 . . . . 0.0 110.968 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 67.9 m-20 40.53 73.03 0.13 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.635 ' C ' HD13 ' A' ' 7' ' ' ILE . . . -130.32 51.32 0.86 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.52 1.137 . . . . 0.0 111.012 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -122.47 141.62 51.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.564 0.802 . . . . 0.0 111.016 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.418 ' C ' ' N ' ' A' ' 7' ' ' ILE . 0.2 OUTLIER 70.34 -61.25 0.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . 0.588 ' SG ' HD12 ' A' ' 7' ' ' ILE . 7.3 p -44.79 -28.09 0.59 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.546 1.154 . . . . 0.0 108.258 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.635 HD13 ' C ' ' A' ' 3' ' ' GLY . 1.8 mp -70.69 -55.55 13.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.27 -56.3 7.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 109.316 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 68.1 t -57.17 -41.44 77.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.323 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -58.89 -56.99 15.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.83 -42.52 97.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.274 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.58 -46.16 94.85 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.486 1.116 . . . . 0.0 111.013 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.79 -54.8 29.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.565 0.803 . . . . 0.0 109.303 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -89.8 29.97 6.05 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.535 1.147 . . . . 0.0 110.98 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.6 m -39.02 -59.84 0.94 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 0.758 . . . . 0.0 110.438 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -172.97 89.03 0.08 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.481 1.113 . . . . 0.0 111.002 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 11.0 m-85 -87.47 -63.98 1.22 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 0.783 . . . . 0.0 111.026 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.418 ' O ' ' N ' ' A' ' 21' ' ' SER . 8.1 p90 -40.03 -39.44 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.15 . . . . 0.0 111.04 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.43 -40.23 5.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 27.7 m-85 -82.89 -28.75 29.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.418 ' N ' ' O ' ' A' ' 18' ' ' PHE . 23.0 t -100.63 33.13 2.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.041 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.439 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 1.0 OUTLIER -107.06 -20.76 13.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 108.017 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.97 128.62 34.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.53 1.144 . . . . 0.0 109.282 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.429 ' O ' ' CD1' ' A' ' 1' ' ' TYR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 CA-C-O 120.499 0.19 . . . . 0.0 111.028 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.4 m120 -160.59 85.22 0.71 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.256 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -109.58 49.95 0.81 Allowed Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.583 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 9.0 p90 -111.15 24.04 13.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.439 0.729 . . . . 0.0 111.029 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 5.1 mt -64.68 -67.59 0.42 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.2 m -138.32 25.93 2.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 108.327 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 87.2 mt -108.69 -55.37 5.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.503 1.127 . . . . 0.0 109.315 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.63 -42.84 81.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.465 1.103 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 70.9 t -61.73 -46.58 96.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 109.357 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.45 -67.97 0.28 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 15' ' ' THR . . . -52.57 -42.5 64.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.122 . . . . 0.0 109.313 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -59.61 -38.98 94.51 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.495 1.122 . . . . 0.0 110.967 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -78.8 -44.59 22.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 0.793 . . . . 0.0 109.311 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.73 21.21 27.6 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.436 1.085 . . . . 0.0 110.999 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.431 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.9 OUTLIER -62.34 -59.77 4.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.442 0.731 . . . . 0.0 110.394 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 147.38 60.29 0.01 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.504 1.127 . . . . 0.0 111.001 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 25.2 m-85 -64.66 -55.05 22.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 0.765 . . . . 0.0 110.959 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.438 ' O ' ' N ' ' A' ' 20' ' ' PHE . 6.1 p90 -121.28 -51.34 2.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.506 1.129 . . . . 0.0 111.032 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.466 HD23 ' HA ' ' A' ' 19' ' ' LEU . 11.4 mt 41.5 -97.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.413 1.071 . . . . 0.0 109.282 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 18' ' ' PHE . 1.3 t80 -77.6 55.58 1.33 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.02 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.1 m -144.82 -49.89 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.046 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.523 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -63.4 -20.74 65.8 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 107.99 -179.971 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.94 121.59 10.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 179.921 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . 0.565 ' HB3' ' HB1' ' A' ' 10' ' ' ALA . 15.1 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.486 0.184 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 8.7 p-10 178.76 90.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 -179.919 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -112.38 48.57 0.92 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.491 1.119 . . . . 0.0 110.985 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.446 ' HA ' ' CD1' ' A' ' 7' ' ' ILE . 5.1 t80 59.95 145.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.47 0.747 . . . . 0.0 111.027 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 71.77 -60.17 0.53 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.425 1.078 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . 0.431 ' O ' ' HB2' ' A' ' 10' ' ' ALA . 1.1 m -94.66 26.2 3.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 108.312 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.446 ' CD1' ' HA ' ' A' ' 4' ' ' TYR . 14.2 mt -52.6 -66.45 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.583 1.177 . . . . 0.0 109.258 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.14 -46.78 66.75 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.091 . . . . 0.0 109.343 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 86.8 t -48.59 -37.8 8.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.272 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.565 ' HB1' ' HB3' ' A' ' 1' ' ' TYR . . . -61.92 -60.47 3.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.26 -42.22 81.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.8 -43.43 99.23 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.424 1.077 . . . . 0.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -72.86 -53.71 10.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -48.36 -26.26 4.85 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.926 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 35.2 m -66.55 -56.62 9.97 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 0.749 . . . . 0.0 110.413 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -164.49 80.27 0.12 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.36 1.038 . . . . 0.0 111.004 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 49.6 t80 -111.36 -49.01 3.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 0.765 . . . . 0.0 111.016 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.484 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 5.0 p90 -68.03 -22.39 64.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 110.936 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.484 ' N ' ' CD1' ' A' ' 18' ' ' PHE . 8.1 mt -40.48 -55.9 2.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 109.278 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 34.7 m-85 -104.65 46.89 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 110.984 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.2 t -146.6 -51.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 110.02 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -68.57 -20.64 64.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.487 1.117 . . . . 0.0 108.062 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.94 170.09 20.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 0.0 109.331 179.909 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 4.0 pttt . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 3.4 m-85 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.583 0.23 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.9 m120 51.25 84.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -96.68 49.22 1.62 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.486 1.116 . . . . 0.0 110.98 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 19.0 t80 53.15 -176.35 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.457 0.739 . . . . 0.0 111.015 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 71.73 -60.34 0.52 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.27 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.1 m -94.65 25.97 3.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.113 . . . . 0.0 108.291 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.4 mt -105.64 -49.57 8.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 0.0 109.305 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.13 -51.06 14.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 109.304 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.7 t -55.14 -48.39 76.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.15 -66.28 0.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -44.31 -49.04 9.6 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.465 1.103 . . . . 0.0 109.264 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.12 -51.72 56.57 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.461 1.101 . . . . 0.0 111.02 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.21 -39.39 78.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 109.263 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -87.17 15.95 50.86 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.509 1.13 . . . . 0.0 110.969 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.6 m -117.81 -51.76 2.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 0.733 . . . . 0.0 110.384 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.439 ' HA2' HD11 ' A' ' 19' ' ' LEU . . . -159.7 83.23 0.13 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.487 1.117 . . . . 0.0 111.001 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.629 ' CD1' ' CE1' ' A' ' 18' ' ' PHE . 5.4 t80 -113.41 -39.85 4.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 0.809 . . . . 0.0 111.047 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.629 ' CE1' ' CD1' ' A' ' 17' ' ' TYR . 95.7 m-85 -117.1 -40.24 3.13 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 111.007 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.439 HD11 ' HA2' ' A' ' 16' ' ' GLY . 0.4 OUTLIER -44.52 -43.15 7.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.163 . . . . 0.0 109.283 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -102.21 32.74 3.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.502 1.126 . . . . 0.0 110.99 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.402 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.2 OUTLIER -140.4 -46.82 0.42 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 110.075 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -20.55 19.17 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -106.82 -58.94 1.87 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 mmmt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 109.287 179.985 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 34.4 m-85 . . . . . 0 N--CA 1.454 -0.26 0 CA-C-O 120.514 0.197 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 17.2 p-10 -70.95 69.92 0.49 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -100.12 -38.56 3.53 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.494 1.121 . . . . 0.0 111.044 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 2.6 m-85 -140.87 115.41 9.49 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 0.752 . . . . 0.0 111.044 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -134.67 -57.06 0.83 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.4 m -78.22 -55.29 5.38 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.499 1.124 . . . . 0.0 108.323 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 mt -45.03 -47.18 3.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.545 1.153 . . . . 0.0 109.376 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.21 -67.29 0.29 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 109.33 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 73.5 t -52.0 -44.29 38.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.15 -59.49 4.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.401 1.063 . . . . 0.0 109.336 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -59.66 -41.3 90.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.422 ' C ' HG23 ' A' ' 15' ' ' THR . . . -74.2 -1.63 60.63 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.527 1.142 . . . . 0.0 110.978 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -103.71 -46.02 4.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 0.733 . . . . 0.0 109.357 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -89.39 21.48 28.53 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.453 1.095 . . . . 0.0 111.002 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.422 HG23 ' C ' ' A' ' 12' ' ' GLY . 81.1 p -39.9 -57.17 1.65 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 0.75 . . . . 0.0 110.422 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 176.33 89.78 0.08 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 111.012 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.2 m-30 -97.76 5.36 49.3 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.484 0.755 . . . . 0.0 111.016 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 20.4 m-85 -133.36 -51.94 0.88 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -52.08 -44.16 64.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 1.066 . . . . 0.0 109.369 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 26.0 m-85 -79.02 -20.23 49.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.91 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -73.36 -46.99 45.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.477 1.111 . . . . 0.0 110.004 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 29.2 m95 -58.08 -21.05 44.18 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -65.12 -65.44 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.374 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.4 tptt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 109.232 179.963 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 71.0 m-85 . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.504 0.192 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 9.5 t-20 -160.04 164.75 32.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.356 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.495 ' O ' HD23 ' A' ' 5' ' ' LEU . . . 90.4 -52.45 3.42 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.558 1.162 . . . . 0.0 111.028 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.454 ' O ' ' CG ' ' A' ' 4' ' ' TYR . 1.3 p90 -41.41 127.19 2.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 0.748 . . . . 0.0 110.941 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.495 HD23 ' O ' ' A' ' 3' ' ' GLY . 0.5 OUTLIER -139.6 -48.45 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.273 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 30.1 p -111.46 -39.68 4.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 108.399 179.904 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 90.4 mt -41.75 -41.5 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.04 -64.76 0.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.933 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 13' ' ' ALA . 96.8 t -45.08 -49.61 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.581 1.176 . . . . 0.0 109.283 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -46.79 -53.79 11.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.734 ' O ' HG23 ' A' ' 15' ' ' THR . . . -65.03 -34.98 79.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.381 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.06 18.3 45.63 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.56 ' O ' ' CD1' ' A' ' 17' ' ' TYR . . . -114.5 -39.26 3.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 0.765 . . . . 0.0 109.289 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -84.3 10.28 61.68 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.549 1.155 . . . . 0.0 110.972 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.734 HG23 ' O ' ' A' ' 11' ' ' ALA . 4.2 p -84.6 -37.23 21.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 110.431 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.55 ' HA2' HD12 ' A' ' 19' ' ' LEU . . . -96.55 41.86 2.31 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.496 1.123 . . . . 0.0 111.006 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.56 ' CD1' ' O ' ' A' ' 13' ' ' ALA . 13.7 m-85 -129.43 -50.21 1.18 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.585 0.815 . . . . 0.0 110.954 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -90.53 -5.78 55.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.435 1.085 . . . . 0.0 110.952 -179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.55 HD12 ' HA2' ' A' ' 16' ' ' GLY . 2.0 mt -41.2 -63.0 0.74 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.46 1.1 . . . . 0.0 109.287 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 6.5 t80 -84.71 46.47 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 110.986 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 1.1 m -149.24 -48.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.458 1.099 . . . . 0.0 110.087 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.514 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -80.43 -20.62 43.47 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.502 1.126 . . . . 0.0 108.052 179.921 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.76 147.13 25.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.261 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 4.8 m-85 . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.469 0.176 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 12.6 p30 176.59 168.22 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 107.01 -54.21 0.58 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 16.7 p90 -94.12 145.79 24.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 0.778 . . . . 0.0 110.983 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 mp -122.75 -63.18 1.29 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.171 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.3 m -140.71 22.53 2.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 108.284 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 91.3 mt -98.19 -53.43 7.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.49 -46.04 89.96 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 58.3 t -62.42 -43.56 98.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.269 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.06 -66.7 0.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 0.0 109.312 -179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -52.74 -43.47 65.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -58.65 -45.04 95.26 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.478 1.111 . . . . 0.0 110.979 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.409 ' O ' ' N ' ' A' ' 17' ' ' TYR . . . -72.18 -58.22 3.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 0.769 . . . . 0.0 109.341 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -42.54 -30.06 0.82 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 5.5 m -74.34 -57.67 3.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 0.755 . . . . 0.0 110.455 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -128.51 64.76 0.59 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.475 1.11 . . . . 0.0 110.997 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.409 ' N ' ' O ' ' A' ' 13' ' ' ALA . 20.1 t80 -72.65 -50.77 22.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 0.788 . . . . 0.0 110.999 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -87.85 -55.17 3.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 111.049 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' PHE . 12.3 mt 62.13 126.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.401 ' C ' ' O ' ' A' ' 19' ' ' LEU . 66.7 t80 37.72 55.38 1.53 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 111.025 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 2.6 t -164.74 -53.97 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.563 1.164 . . . . 0.0 109.995 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.485 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -77.05 -20.62 55.64 Favored 'General case' 0 C--N 1.326 -0.415 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp 56.96 -89.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.357 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.43 ' N ' ' O ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.42 0.152 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.2 m120 -138.5 81.64 1.86 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -126.32 50.74 0.87 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.545 1.153 . . . . 0.0 111.043 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.435 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 25.3 p90 -120.42 108.71 14.44 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.52 0.776 . . . . 0.0 110.997 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.7 mt -125.92 -64.32 1.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.242 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 1.2 m -105.87 23.5 13.84 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 108.33 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 42.0 mm -97.07 -55.06 6.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.467 1.104 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.21 -52.57 22.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 53.7 t -52.14 -48.78 41.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.473 1.108 . . . . 0.0 109.263 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -59.08 -63.44 1.3 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.084 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.449 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -48.45 -47.57 38.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.548 1.155 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -61.51 -47.04 92.94 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.16 -41.48 99.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 0.774 . . . . 0.0 109.269 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -87.64 16.28 50.76 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.522 1.139 . . . . 0.0 110.958 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.449 ' CB ' ' O ' ' A' ' 11' ' ' ALA . 1.3 m -117.03 -59.75 1.92 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 0.753 . . . . 0.0 110.352 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . 174.92 91.87 0.08 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.508 1.13 . . . . 0.0 111.08 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 21.9 t80 -90.18 -50.56 5.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 0.77 . . . . 0.0 111.081 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.513 ' CG ' ' CD1' ' A' ' 22' ' ' TRP . 5.2 p90 -38.28 -47.66 1.22 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.525 1.141 . . . . 0.0 111.045 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.416 ' N ' ' CD2' ' A' ' 18' ' ' PHE . 2.4 mt 58.02 -87.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 18' ' ' PHE . 52.0 m-85 -78.06 -35.08 49.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.479 1.112 . . . . 0.0 111.021 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.458 ' CB ' ' HB2' ' A' ' 18' ' ' PHE . 0.3 OUTLIER -41.26 -41.72 1.95 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 110.014 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.513 ' CD1' ' CG ' ' A' ' 18' ' ' PHE . 9.8 m95 -82.6 -103.12 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.936 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.0 mmmp? 66.64 148.19 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.506 1.129 . . . . 0.0 109.296 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 10.6 m-85 . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.544 0.211 . . . . 0.0 110.932 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 19.4 p-10 178.39 84.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -130.16 50.04 0.9 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.571 1.169 . . . . 0.0 110.971 -179.927 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 35.0 m-85 -113.6 135.93 53.37 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 0.765 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 15.6 mt -101.3 -61.36 1.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . 0.533 ' O ' ' HB2' ' A' ' 10' ' ' ALA . 1.7 m -144.4 24.72 1.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.237 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 58.3 mt -94.21 -55.15 6.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.34 -58.76 5.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 0.0 109.342 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 13' ' ' ALA . 70.6 t -46.8 -49.08 7.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.482 1.114 . . . . 0.0 109.316 179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.533 ' HB2' ' O ' ' A' ' 6' ' ' CYS . . . -42.57 -59.3 1.94 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.55 -36.4 73.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -89.39 19.9 37.25 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.525 1.141 . . . . 0.0 110.982 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' VAL . . . -119.94 -48.46 2.35 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.508 0.769 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -92.36 20.08 46.12 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.558 1.161 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 3.4 m -112.81 -59.36 2.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.524 0.779 . . . . 0.0 110.392 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -164.72 74.17 0.17 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.488 1.118 . . . . 0.0 110.991 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.451 ' CD1' ' CE1' ' A' ' 18' ' ' PHE . 5.8 t80 -127.65 -51.13 1.37 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.527 0.781 . . . . 0.0 111.045 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.451 ' CE1' ' CD1' ' A' ' 17' ' ' TYR . 24.3 m-85 -103.58 12.13 35.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 110.971 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -42.34 142.23 0.82 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.41 ' N ' ' HD3' ' A' ' 23' ' ' LYS . 39.2 t80 37.74 58.33 1.4 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.975 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . 0.417 ' HA ' ' CG ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -155.02 -45.29 0.08 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 109.957 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.486 ' CD1' ' C ' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -81.1 -20.56 41.19 Favored 'General case' 0 C--N 1.324 -0.526 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.41 ' HD3' ' N ' ' A' ' 20' ' ' PHE . 0.0 OUTLIER -89.24 -35.2 16.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.586 1.179 . . . . 0.0 109.286 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.417 ' CG ' ' HA ' ' A' ' 21' ' ' SER . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 109.269 179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' TYR . . . . . . . . . . . . . 6.8 m-85 . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.495 0.188 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 19.4 p-10 -148.5 84.73 1.49 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 109.404 179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -133.31 49.95 0.9 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.506 1.129 . . . . 0.0 111.021 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.475 ' O ' ' CD2' ' A' ' 4' ' ' TYR . 24.2 p90 -122.26 67.93 0.94 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.5 0.765 . . . . 0.0 110.998 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.439 ' O ' HG23 ' A' ' 9' ' ' VAL . 2.0 mt -123.11 -61.74 1.4 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 7.1 t -90.14 -59.01 2.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 108.299 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.554 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 4.0 mp -40.71 -60.06 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 0.0 109.336 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.73 -63.45 1.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.439 HG23 ' O ' ' A' ' 5' ' ' LEU . 60.0 t -48.02 -41.78 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.554 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -57.5 -60.33 3.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 109.241 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -57.41 -43.18 83.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.584 1.177 . . . . 0.0 109.314 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . . . . . . . . . . . -60.33 -46.72 93.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.507 1.129 . . . . 0.0 111.045 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.13 -42.55 80.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.513 0.772 . . . . 0.0 109.25 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -88.17 19.58 34.22 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.481 1.113 . . . . 0.0 110.989 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.3 m -42.46 -62.39 0.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 0.783 . . . . 0.0 110.406 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.414 ' HA2' HD13 ' A' ' 19' ' ' LEU . . . -133.01 60.9 0.66 Allowed Glycine 0 CA--C 1.529 0.918 0 O-C-N 124.536 1.148 . . . . 0.0 110.952 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.737 ' CZ ' ' CE1' ' A' ' 18' ' ' PHE . 8.9 t80 -41.51 -70.25 0.11 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.763 . . . . 0.0 111.075 179.893 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.737 ' CE1' ' CZ ' ' A' ' 17' ' ' TYR . 6.4 m-30 -112.38 17.75 19.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 0.0 111.015 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.414 HD13 ' HA2' ' A' ' 16' ' ' GLY . 0.7 OUTLIER -82.46 56.1 3.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.464 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 4.4 t80 -179.72 -37.88 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 110.892 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 18.8 p -103.54 19.32 20.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.976 -179.921 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.51 ' CD1' ' O ' ' A' ' 22' ' ' TRP . 0.7 OUTLIER -106.62 -20.58 13.31 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.975 -1.121 . . . . 0.0 107.975 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.68 119.27 33.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 -179.927 . . . . . . . . 1 1 . 1 stop_ save_