data_2g9p_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 2g9p _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 ' 13' ' ' LYS . . . . . . . . . . . . . 59.4 mmtt . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.69 96.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.578 1.174 . . . . 0.0 109.283 176.143 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.4 mt -69.25 -42.93 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.797 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 32.1 t -59.15 -42.75 91.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.994 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.5 t80 -72.75 -33.47 66.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -177.414 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.24 -44.48 88.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 178.867 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 45.1 t -70.17 -42.63 79.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -178.151 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.4 -44.96 95.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 -179.411 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -62.75 -42.58 99.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.84 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.368 -170.846 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -42.06 96.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 176.658 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 44.0 mt -69.72 -42.88 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.464 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.4 m -60.5 -41.15 93.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 -178.458 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.8 t80 -71.27 -34.31 70.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 0.0 110.996 -178.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.29 -43.36 91.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 179.067 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.0 t -70.63 -41.92 77.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -178.443 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.0 tptp -62.58 -41.92 99.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -178.584 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -63.8 -42.54 97.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 178.352 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 -172.106 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.5 mmtt . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.45 -41.45 96.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.38 176.712 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.7 mt -70.08 -42.58 79.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.172 . . . . 0.0 109.306 -179.508 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.6 m -60.88 -40.15 91.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.01 -178.792 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.2 t80 -71.82 -33.89 68.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 -179.203 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -43.54 86.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 179.275 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.9 t -70.16 -42.56 79.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -178.257 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -59.0 -47.49 84.99 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.057 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -59.91 -41.04 90.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.291 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -170.514 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.6 mmtt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.2 -42.53 96.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 176.588 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.9 mt -68.6 -43.37 83.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.276 -179.538 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.2 m -60.61 -41.33 94.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.989 -178.06 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.1 t80 -72.46 -33.9 67.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.976 -178.421 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.26 -44.06 89.3 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.15 . . . . 0.0 109.234 178.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.7 t -70.04 -42.46 79.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -178.206 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -59.86 -45.29 92.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.832 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -62.77 -42.51 99.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.264 -179.56 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -171.049 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 60.5 mmtt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.55 -43.13 99.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -177.615 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 66.7 mt -76.66 -38.36 30.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.1 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 68.2 m -60.17 -40.35 89.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 109.942 -179.879 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.1 t80 -72.29 -33.48 67.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 111.029 -179.086 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.04 -43.18 88.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.261 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 44.4 t -71.07 -42.24 76.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -178.355 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.05 -44.82 94.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.638 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -61.76 -42.39 98.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.65 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.231 -170.882 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.5 mmtt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.92 -42.12 97.46 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 177.532 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 47.0 mt -69.34 -43.76 80.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.323 -179.877 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 72.8 m -59.65 -41.67 91.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 110.012 -178.014 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.86 -34.4 71.58 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.415 1.072 . . . . 0.0 111.027 -178.728 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.99 -41.55 90.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.342 179.412 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.2 t -70.93 -43.68 76.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -178.118 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.1 mmtt -60.77 -42.83 98.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.537 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.23 -45.31 93.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.005 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.112 . . . . 0.0 109.266 -168.262 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.3 mmtt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.91 -41.98 95.1 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.519 1.137 . . . . 0.0 109.316 176.828 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.6 mt -68.61 -43.81 83.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.3 m -59.77 -42.21 92.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.965 -178.351 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.18 -34.88 73.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 111.03 -178.795 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.54 -42.14 92.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.079 . . . . 0.0 109.342 179.504 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.8 t -70.49 -43.89 77.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 -177.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.7 mmtt -60.87 -42.74 98.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.379 179.815 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -62.49 -44.54 96.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -168.713 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.2 mmtt . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.11 -37.6 88.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 177.736 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 95.4 mt -71.38 -43.22 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.261 -178.136 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.3 m -60.33 -44.67 95.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.014 179.309 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.4 t80 -67.99 -35.01 77.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 -178.372 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.58 -43.45 93.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 178.658 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.9 t -68.93 -42.78 82.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.575 1.172 . . . . 0.0 109.339 -177.579 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.2 mmtt -66.19 -38.82 88.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -176.664 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -66.64 -50.77 61.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 177.407 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 -162.542 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 64.8 mmtt . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.05 -34.9 75.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 177.817 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 90.9 mt -71.82 -43.23 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 -179.819 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.1 m -60.41 -43.71 96.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.052 178.411 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 88.3 t80 -67.93 -33.71 75.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.972 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.12 -44.51 88.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.305 178.751 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -68.0 -42.25 85.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.3 -178.295 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.9 mmtt -65.94 -40.12 91.08 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -177.769 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 61.4 tttp -69.6 -32.62 71.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.535 1.147 . . . . 0.0 109.347 -177.833 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 -176.838 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.75 -36.31 83.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 177.829 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 96.5 mt -71.77 -44.84 67.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 -179.08 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 63.9 m -59.94 -41.03 90.96 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.983 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 67.1 t80 -70.12 -34.33 72.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 -178.758 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.61 -42.29 87.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 178.859 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.5 t -67.13 -46.2 84.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.221 -178.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 52.0 mmtt -60.34 -44.86 95.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.33 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.3 tttp -58.93 -46.33 88.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.249 -179.841 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.572 1.17 . . . . 0.0 109.28 -167.403 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.39 -37.54 87.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 177.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 93.1 mt -71.34 -45.18 70.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.229 -178.496 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.0 m -59.71 -42.13 92.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.477 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -69.64 -34.04 73.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.0 110.974 -178.116 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.14 85.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.352 179.253 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.54 -45.11 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 -178.634 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mmtt -62.35 -44.88 95.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.256 -178.483 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -56.73 -41.44 77.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -169.625 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.0 mmtt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.78 -44.19 94.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.298 176.553 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 46.4 mt -66.79 -44.94 88.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 -179.42 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 73.4 m -59.45 -44.34 92.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.956 -177.254 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.4 t80 -70.5 -34.98 72.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.98 -177.166 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.56 -44.29 91.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.133 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 37.9 t -67.95 -46.16 82.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 0.0 109.34 -177.84 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.8 mmtt -62.2 -42.89 99.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -177.14 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -61.67 -45.02 95.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -169.038 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.26 -0.644 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.76 -34.92 79.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 -176.775 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.4 mt -73.12 -43.82 57.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.29 -177.237 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.9 m -59.84 -43.51 94.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.004 177.753 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.5 t80 -67.42 -35.0 78.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 111.015 -178.49 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.09 -40.3 90.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.348 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.8 t -70.49 -45.16 75.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.452 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -68.32 -33.47 74.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.576 1.172 . . . . 0.0 109.354 -174.087 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.11 -38.14 85.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 175.613 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -172.493 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.5 mmtt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -35.77 81.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.26 -176.626 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.5 mt -73.03 -43.42 58.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.163 . . . . 0.0 109.315 -177.049 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.8 m -60.66 -41.08 94.3 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.118 . . . . 0.0 110.009 178.144 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 71.9 t80 -71.1 -32.39 68.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.56 -43.34 80.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 179.027 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -67.97 -44.26 85.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 -179.44 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.4 tptt -58.65 -46.91 86.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.573 1.17 . . . . 0.0 109.343 178.742 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 39.1 ttpt -57.01 -40.09 75.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -178.417 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -169.707 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.6 mmtt . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.364 -0.606 . . . . 0.0 109.364 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.05 93.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 178.053 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 70.5 mt -71.73 -44.28 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 109.342 -178.6 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 47.5 t -58.42 -43.24 88.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.994 -179.869 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 85.3 t80 -69.02 -35.08 76.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.411 1.069 . . . . 0.0 111.044 -178.581 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.35 92.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.154 . . . . 0.0 109.327 179.572 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.6 t -74.76 -38.26 44.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.245 -176.571 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 20.2 mmtp -71.05 -33.25 70.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.289 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 55.7 tttm -72.46 -18.52 61.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 179.664 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 109.23 -173.392 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.24 -36.21 83.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 -176.536 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 36.1 mt -72.8 -44.22 59.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -176.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.86 -42.84 94.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 178.46 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 78.9 t80 -68.39 -34.97 77.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 111.02 -178.479 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -42.98 88.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.345 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -71.77 -40.1 69.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.245 -177.305 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 tptt -64.66 -40.39 95.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.362 179.879 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -60.7 -50.96 71.39 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 177.459 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.248 -167.272 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.376 -0.601 . . . . 0.0 109.376 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.62 -38.34 89.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 177.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 85.4 mt -71.56 -45.07 69.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.448 1.092 . . . . 0.0 109.315 -178.17 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 57.9 m -59.72 -41.7 91.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.571 1.169 . . . . 0.0 110.031 -179.258 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.9 t80 -70.2 -34.95 73.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.931 -178.288 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.43 -42.87 92.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.167 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -69.81 -43.55 79.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.332 -177.846 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 49.4 mmtt -61.48 -43.3 99.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 109.317 -179.778 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -62.59 -43.94 97.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 -178.637 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 109.225 -168.786 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.8 mmtt . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.68 -36.54 84.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 177.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 94.7 mt -72.89 -44.19 58.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -178.805 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.4 m -60.08 -40.82 90.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.983 -179.822 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.9 t80 -69.46 -35.09 75.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 -179.238 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.1 -41.93 89.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.573 1.171 . . . . 0.0 109.325 179.582 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.03 -43.81 78.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.167 . . . . 0.0 109.318 -178.25 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 mmtt -61.44 -42.5 98.86 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.483 1.115 . . . . 0.0 109.303 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.08 -44.79 95.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 -179.17 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.135 . . . . 0.0 109.351 -168.759 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.9 mmtt . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.63 -37.81 87.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.247 -175.196 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 30.5 mt -70.65 -45.48 73.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.274 -177.084 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.5 t -61.13 -42.58 98.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 110.04 -179.751 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 80.4 t80 -67.15 -35.29 79.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -178.803 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.16 -45.46 76.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.176 . . . . 0.0 109.353 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -69.64 -39.09 77.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.531 1.144 . . . . 0.0 109.257 -177.241 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -65.1 -46.01 82.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -176.251 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.1 mmtt -68.79 -27.73 66.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -177.131 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -176.453 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 37.7 mmtm . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.69 -35.9 82.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 -176.073 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.1 mt -72.77 -44.22 59.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 -177.206 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.56 -43.02 93.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.921 178.062 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.5 t80 -68.08 -34.92 77.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -178.393 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.78 -40.56 92.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 179.694 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -69.97 -44.94 78.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 -179.374 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -67.97 -34.08 75.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -174.691 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.8 -36.65 81.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 176.555 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.343 -173.977 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.064 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 58.3 tp -69.81 -31.27 69.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 109.29 -178.275 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 72.1 t80 -56.12 -38.35 70.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.928 178.831 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.65 -39.45 97.41 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 -179.145 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.1 mttt -72.11 -52.37 17.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 0.737 . . . . 0.0 109.295 -178.386 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.8 mt -45.35 -48.45 13.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 175.835 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.3 mm -66.94 -47.74 81.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.341 -173.743 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 48.5 tptt -45.39 -48.07 13.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.264 173.769 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 19.2 mmmt -65.4 -38.17 89.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.252 -170.258 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -74.33 -32.96 63.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 111.03 179.669 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.65 38.84 23.15 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -171.664 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 78.6 mtm180 58.65 29.87 19.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.592 0.819 . . . . 0.0 110.266 179.326 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.4 mmtt -75.0 -28.9 60.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 109.301 174.01 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.69 96.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.578 1.174 . . . . 0.0 109.283 176.143 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.4 mt -69.25 -42.93 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.797 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 32.1 t -59.15 -42.75 91.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.994 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.5 t80 -72.75 -33.47 66.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -177.414 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.24 -44.48 88.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 178.867 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 45.1 t -70.17 -42.63 79.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -178.151 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.4 -44.96 95.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 -179.411 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -62.75 -42.58 99.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.84 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.25 4.87 36.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.368 -170.846 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.0 mtt180 -131.87 25.37 4.65 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 168.633 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 165.69 80.69 0.04 OUTLIER Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.46 1.1 . . . . 0.0 110.998 -175.738 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -69.84 -47.97 60.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 0.771 . . . . 0.0 109.286 -177.662 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 4.1 p-80 . . . . . 0 C--O 1.208 -1.121 0 O-C-N 124.44 1.088 . . . . 0.0 109.651 -176.135 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 N-CA-C 110.931 -0.867 . . . . 0.0 110.931 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 62.7 tp -68.12 -32.43 72.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.434 0.726 . . . . 0.0 109.272 -179.6 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 71.2 t80 -55.79 -38.53 70.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.128 . . . . 0.0 110.962 178.845 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.83 -38.74 96.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 111.045 -179.11 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.0 mttt -72.47 -52.4 15.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.567 0.804 . . . . 0.0 109.309 -178.567 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 58.7 mt -45.49 -48.33 14.04 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 175.714 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.2 mm -67.14 -46.75 83.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.133 . . . . 0.0 109.334 -173.335 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 45.6 tptt -45.54 -48.62 14.27 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 173.423 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.5 mmtt -66.15 -38.23 87.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.11 . . . . 0.0 109.306 -170.431 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.2 m-30 -73.34 -32.46 64.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 110.961 179.505 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.61 38.59 23.93 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.509 1.131 . . . . 0.0 111.042 -172.208 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 98.3 mtt180 58.91 30.42 20.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 0.798 . . . . 0.0 110.278 179.248 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt -75.09 -30.01 60.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 174.605 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -42.06 96.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 176.658 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 44.0 mt -69.72 -42.88 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.464 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.4 m -60.5 -41.15 93.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 -178.458 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.8 t80 -71.27 -34.31 70.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 0.0 110.996 -178.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.29 -43.36 91.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 179.067 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.0 t -70.63 -41.92 77.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -178.443 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.0 tptp -62.58 -41.92 99.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -178.584 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -63.8 -42.54 97.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 178.352 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -85.47 4.96 33.29 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 -172.106 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.9 mtt180 -128.04 26.74 5.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 110.295 166.774 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 168.92 77.13 0.04 OUTLIER Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.434 1.084 . . . . 0.0 111.008 -177.834 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -71.89 -42.3 66.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 0.72 . . . . 0.0 109.286 -179.053 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 19.8 p80 . . . . . 0 C--O 1.208 -1.09 0 O-C-N 124.458 1.099 . . . . 0.0 109.575 179.521 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 63.5 tp -66.99 -32.61 73.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 0.778 . . . . 0.0 109.264 -179.159 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 72.1 t80 -55.55 -38.52 69.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 111.005 178.838 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -62.09 -38.67 96.5 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.49 1.119 . . . . 0.0 110.933 -178.887 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.0 mttt -72.3 -52.49 16.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 0.0 109.341 -178.708 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 58.7 mt -45.42 -48.18 13.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.347 175.721 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.1 mm -66.7 -47.26 83.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.469 1.106 . . . . 0.0 109.226 -173.685 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.3 tptt -45.46 -48.42 13.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 173.696 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.7 mmtt -66.36 -38.26 87.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -170.419 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.2 m-30 -73.07 -32.21 64.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 111.002 179.378 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.61 38.47 24.27 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.517 1.135 . . . . 0.0 110.944 -172.585 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 76.4 mtm180 58.58 31.21 20.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 0.772 . . . . 0.0 110.291 179.387 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.5 mmtt -75.08 -30.25 60.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 173.83 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.45 -41.45 96.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.38 176.712 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.7 mt -70.08 -42.58 79.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.172 . . . . 0.0 109.306 -179.508 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.6 m -60.88 -40.15 91.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.01 -178.792 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.2 t80 -71.82 -33.89 68.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 -179.203 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -43.54 86.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 179.275 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.9 t -70.16 -42.56 79.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -178.257 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -59.0 -47.49 84.99 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.057 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -59.91 -41.04 90.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.291 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -87.3 4.94 40.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -170.514 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -131.58 22.35 4.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.552 1.157 . . . . 0.0 110.277 170.742 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 156.7 91.6 0.08 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.492 1.12 . . . . 0.0 110.97 -175.234 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 49.6 mttp -69.13 -40.65 78.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 0.791 . . . . 0.0 109.287 -175.804 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 93.3 m-70 . . . . . 0 C--O 1.208 -1.081 0 O-C-N 124.528 1.142 . . . . 0.0 109.65 -179.262 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 59.7 tp -67.98 -31.89 71.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 0.789 . . . . 0.0 109.307 -179.593 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 71.3 t80 -55.43 -38.65 69.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 110.941 178.634 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.76 -38.64 96.27 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.524 1.14 . . . . 0.0 110.918 -178.811 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -72.94 -52.31 15.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 0.77 . . . . 0.0 109.314 -178.449 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 48.3 mt -45.45 -47.8 13.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 175.598 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.2 mm -67.13 -47.33 82.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.305 -173.825 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -45.53 -47.63 14.29 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 109.243 174.089 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.7 mmtp -65.58 -39.15 91.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 -171.021 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -74.0 -31.54 63.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 111.068 -179.773 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.18 38.69 25.28 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.43 1.081 . . . . 0.0 111.01 -172.594 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 77.6 mtm180 59.11 30.13 19.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 0.776 . . . . 0.0 110.286 179.11 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.6 mmtt -75.06 -30.33 60.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.355 173.691 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.2 -42.53 96.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 176.588 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.9 mt -68.6 -43.37 83.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.276 -179.538 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.2 m -60.61 -41.33 94.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.989 -178.06 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.1 t80 -72.46 -33.9 67.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.976 -178.421 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.26 -44.06 89.3 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.15 . . . . 0.0 109.234 178.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.7 t -70.04 -42.46 79.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -178.206 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -59.86 -45.29 92.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.832 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -62.77 -42.51 99.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.264 -179.56 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.78 5.09 38.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -171.049 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 98.8 mtt180 -131.99 25.36 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.349 167.827 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 166.05 78.7 0.04 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.519 1.137 . . . . 0.0 110.989 -175.619 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 19.4 mttt -68.3 -44.64 75.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 0.764 . . . . 0.0 109.25 -176.88 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 97.5 m-70 . . . . . 0 C--O 1.209 -1.078 0 O-C-N 124.52 1.138 . . . . 0.0 109.64 174.651 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.95 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 56.1 tp -68.17 -31.36 70.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 0.753 . . . . 0.0 109.343 -179.39 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 71.7 t80 -56.36 -37.24 69.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 111.03 178.723 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -62.16 -38.33 95.98 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.539 1.149 . . . . 0.0 110.96 -179.554 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -73.65 -51.81 15.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 0.799 . . . . 0.0 109.273 -178.139 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 33.8 mt -45.4 -49.01 13.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 175.123 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.4 mm -64.61 -48.58 84.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.458 1.099 . . . . 0.0 109.382 -175.052 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.6 tptt -45.53 -48.24 14.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.34 175.34 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.0 mmtt -64.99 -39.76 93.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.278 -169.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 15.8 m-85 -76.83 -29.2 55.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.103 . . . . 0.0 111.006 -179.494 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 79.45 30.59 44.49 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.462 1.102 . . . . 0.0 111.008 -170.692 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 28.6 ttp180 63.65 26.49 14.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 0.771 . . . . 0.0 110.245 -179.323 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 60.5 mmtt -75.12 -26.49 59.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 175.724 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.55 -43.13 99.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -177.615 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 66.7 mt -76.66 -38.36 30.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.1 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 68.2 m -60.17 -40.35 89.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 109.942 -179.879 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.1 t80 -72.29 -33.48 67.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 111.029 -179.086 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.04 -43.18 88.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.261 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 44.4 t -71.07 -42.24 76.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -178.355 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.05 -44.82 94.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.638 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -61.76 -42.39 98.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.65 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.47 4.86 37.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.231 -170.882 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -130.65 23.97 5.06 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.282 168.91 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 166.12 82.07 0.05 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.478 1.111 . . . . 0.0 110.953 -175.595 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -71.26 -39.04 71.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 0.789 . . . . 0.0 109.29 -177.531 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 60.5 t60 . . . . . 0 C--O 1.208 -1.083 0 O-C-N 124.536 1.147 . . . . 0.0 109.58 -177.444 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.6 tp -162.54 -55.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 0.753 . . . . 0.0 109.312 -177.215 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 66.5 t80 -57.05 -36.02 70.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 111.0 -175.766 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.28 -41.16 96.7 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.56 1.163 . . . . 0.0 111.062 179.151 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -73.4 -50.31 22.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 0.0 109.305 -177.406 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 89.3 mt -45.53 -48.43 14.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.571 1.17 . . . . 0.0 109.258 175.299 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 mm -67.34 -46.74 83.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -173.635 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.8 tptt -45.46 -48.28 13.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.361 173.657 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.7 mmtp -65.71 -39.42 91.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.237 -170.908 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.2 m-30 -74.28 -31.15 62.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.966 -179.347 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 77.63 38.52 27.81 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.529 1.143 . . . . 0.0 110.991 -171.813 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 76.6 mtp180 59.18 29.22 18.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 0.799 . . . . 0.0 110.311 178.66 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.5 mmtt -75.14 -29.72 60.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 174.55 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.92 -42.12 97.46 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 177.532 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 47.0 mt -69.34 -43.76 80.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.323 -179.877 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 72.8 m -59.65 -41.67 91.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 110.012 -178.014 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.86 -34.4 71.58 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.415 1.072 . . . . 0.0 111.027 -178.728 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.99 -41.55 90.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.342 179.412 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.2 t -70.93 -43.68 76.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -178.118 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.1 mmtt -60.77 -42.83 98.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.537 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.23 -45.31 93.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.005 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -94.94 4.79 53.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.112 . . . . 0.0 109.266 -168.262 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.5 ttm180 -169.89 87.43 0.14 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.255 -179.882 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.22 -13.12 76.62 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.129 . . . . 0.0 110.973 -177.089 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 92.9 mttt -66.52 -27.8 68.05 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.532 0.784 . . . . 0.0 109.297 176.624 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 78.4 t60 . . . . . 0 C--O 1.208 -1.11 0 O-C-N 124.49 1.119 . . . . 0.0 109.594 -177.475 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.0 tp -162.66 -56.16 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 0.768 . . . . 0.0 109.266 -177.264 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 53.8 t80 -57.74 -35.5 70.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 1.078 . . . . 0.0 111.033 -175.087 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.95 -40.44 96.92 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.52 1.137 . . . . 0.0 111.013 179.201 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.6 mttt -73.31 -50.59 21.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.78 . . . . 0.0 109.328 -177.872 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 90.2 mt -45.4 -48.88 13.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 175.337 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.3 mm -67.64 -46.94 81.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 -173.034 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 54.0 tptt -45.47 -48.29 13.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 173.512 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 62.8 mmtt -65.65 -39.0 90.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 -170.841 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.4 m-30 -73.71 -32.05 63.72 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 -179.658 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.3 38.73 24.71 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.47 1.106 . . . . 0.0 111.054 -172.229 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 98.1 mtt180 59.13 30.02 19.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 0.788 . . . . 0.0 110.358 179.164 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.3 mmtt -75.0 -29.99 61.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 0.0 109.34 174.101 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.91 -41.98 95.1 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.519 1.137 . . . . 0.0 109.316 176.828 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.6 mt -68.61 -43.81 83.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.3 m -59.77 -42.21 92.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.965 -178.351 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.18 -34.88 73.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 111.03 -178.795 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.54 -42.14 92.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.079 . . . . 0.0 109.342 179.504 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.8 t -70.49 -43.89 77.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 -177.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.7 mmtt -60.87 -42.74 98.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.379 179.815 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -62.49 -44.54 96.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.06 4.78 53.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -168.713 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.6 ttm180 -169.79 88.4 0.16 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.259 -179.895 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.75 -11.83 77.96 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.403 1.064 . . . . 0.0 111.055 -177.227 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -70.28 -24.09 62.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.489 0.758 . . . . 0.0 109.366 177.586 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 77.0 t60 . . . . . 0 C--O 1.208 -1.109 0 O-C-N 124.506 1.128 . . . . 0.0 109.63 -178.197 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 62.2 mt -90.18 152.83 20.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 0.783 . . . . 0.0 109.304 -179.08 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 75.0 t80 -62.27 -38.64 90.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 111.028 179.499 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.95 -40.79 99.34 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.436 1.085 . . . . 0.0 110.993 -179.164 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 95.9 mttt -72.36 -50.01 29.83 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.51 0.771 . . . . 0.0 109.301 -177.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 23.8 mt -45.5 -49.62 13.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 174.559 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -67.51 -44.58 86.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -172.8 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 42.1 tptt -45.28 -48.3 12.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.567 1.167 . . . . 0.0 109.335 174.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 37.2 tptt -81.19 -32.7 33.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.14 . . . . 0.0 109.249 -172.643 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 41.1 m-85 -137.95 65.56 1.47 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 -169.804 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.91 82.86 0.04 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.485 1.116 . . . . 0.0 111.004 172.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 95.9 mtt180 59.77 26.42 15.56 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.544 0.791 . . . . 0.0 110.265 178.452 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.2 mmtt -75.03 -39.72 60.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 176.268 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.11 -37.6 88.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 177.736 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 95.4 mt -71.38 -43.22 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.261 -178.136 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.3 m -60.33 -44.67 95.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.014 179.309 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.4 t80 -67.99 -35.01 77.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 -178.372 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.58 -43.45 93.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 178.658 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.9 t -68.93 -42.78 82.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.575 1.172 . . . . 0.0 109.339 -177.579 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.2 mmtt -66.19 -38.82 88.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -176.664 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -66.64 -50.77 61.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 177.407 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.07 4.74 53.38 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 -162.542 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 29.9 mmt180 51.75 48.97 21.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 110.287 -177.858 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -79.96 68.94 3.16 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.463 1.102 . . . . 0.0 111.019 -177.422 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 60.6 mtpt -72.58 -41.95 65.11 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.559 0.799 . . . . 0.0 109.26 -178.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 17.9 m170 . . . . . 0 C--O 1.208 -1.111 0 O-C-N 124.476 1.11 . . . . 0.0 109.555 178.954 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 65.1 mt -86.88 159.63 18.99 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.451 0.736 . . . . 0.0 109.351 -178.308 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 35.2 t80 -65.9 -37.0 84.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.997 -178.56 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -65.67 -40.49 95.89 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.468 1.105 . . . . 0.0 110.951 178.493 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 95.0 mttt -68.85 -49.37 58.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 0.754 . . . . 0.0 109.337 -177.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 18.0 mt -45.44 -52.82 9.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.423 1.077 . . . . 0.0 109.267 175.499 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 45.7 mt -55.94 -58.21 5.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.374 -178.44 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 58.5 mmtt -45.59 -51.61 11.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -177.277 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 67.3 mmtt -72.07 -50.09 31.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.259 -166.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 69.2 m-85 -110.38 -39.85 4.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 111.007 -161.506 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 83.9 38.6 10.2 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.468 1.105 . . . . 0.0 110.978 -166.88 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 71.8 mtm180 62.42 23.98 14.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 0.772 . . . . 0.0 110.295 177.112 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 64.8 mmtt -75.07 -36.73 61.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.394 1.059 . . . . 0.0 109.342 173.224 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.05 -34.9 75.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 177.817 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 90.9 mt -71.82 -43.23 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 -179.819 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.1 m -60.41 -43.71 96.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.052 178.411 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 88.3 t80 -67.93 -33.71 75.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.972 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.12 -44.51 88.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.305 178.751 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -68.0 -42.25 85.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.3 -178.295 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.9 mmtt -65.94 -40.12 91.08 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -177.769 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 61.4 tttp -69.6 -32.62 71.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.535 1.147 . . . . 0.0 109.347 -177.833 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -89.03 4.65 47.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 -176.838 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 73.0 ttt180 -105.0 -35.22 7.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 110.374 167.319 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -170.9 -111.27 0.25 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 -179.262 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 92.9 mttt -92.52 -71.33 0.65 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.442 0.731 . . . . 0.0 109.316 -173.423 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 2.2 p-80 . . . . . 0 C--O 1.208 -1.116 0 O-C-N 124.549 1.156 . . . . 0.0 109.558 -172.922 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 55.9 tp -69.67 -30.42 68.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 0.78 . . . . 0.0 109.256 -179.818 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 74.6 t80 -55.35 -38.4 68.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.99 179.245 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.73 -43.65 97.65 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.567 1.167 . . . . 0.0 111.013 -179.87 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -69.21 -51.52 36.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 0.758 . . . . 0.0 109.28 -178.291 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 30.6 mt -45.45 -48.31 13.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 176.673 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -66.78 -49.38 74.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -173.006 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 88.0 mttt -45.46 -46.36 13.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 175.708 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.3 mmtt -79.3 -34.58 42.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.303 -172.134 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.2 m-85 -140.56 62.59 1.48 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 0.0 110.991 -168.306 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.96 84.38 0.04 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.478 1.111 . . . . 0.0 111.058 173.617 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 95.3 mtt180 60.6 25.28 15.0 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.566 0.803 . . . . 0.0 110.31 178.276 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -75.2 -39.25 60.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 175.258 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.75 -36.31 83.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 177.829 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 96.5 mt -71.77 -44.84 67.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 -179.08 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 63.9 m -59.94 -41.03 90.96 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.983 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 67.1 t80 -70.12 -34.33 72.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 -178.758 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.61 -42.29 87.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 178.859 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.5 t -67.13 -46.2 84.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.221 -178.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 52.0 mmtt -60.34 -44.86 95.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.33 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.3 tttp -58.93 -46.33 88.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.249 -179.841 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -92.95 4.89 53.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.572 1.17 . . . . 0.0 109.28 -167.403 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 74.0 ttt180 -96.42 -35.04 11.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 110.302 167.485 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -79.53 -23.69 62.13 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.461 1.101 . . . . 0.0 111.004 173.113 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 26.2 tptt 68.81 25.08 6.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 0.781 . . . . 0.0 109.293 -177.594 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 35.3 p-80 . . . . . 0 C--O 1.208 -1.09 0 O-C-N 124.53 1.144 . . . . 0.0 109.569 177.251 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 51.4 tp -162.41 -55.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 109.317 -176.469 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 70.0 t80 -56.16 -37.02 68.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.113 . . . . 0.0 110.967 -176.311 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -57.37 -45.12 93.22 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.579 1.175 . . . . 0.0 111.015 178.595 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.6 mttt -70.2 -49.92 45.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.614 0.832 . . . . 0.0 109.321 -176.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 71.4 mt -45.58 -47.99 14.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 176.271 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.1 mm -67.32 -49.34 72.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.303 -173.579 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.2 mmtt -45.4 -46.61 13.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 176.11 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.4 mmtt -79.96 -34.09 39.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.59 1.181 . . . . 0.0 109.304 -171.886 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -141.03 63.94 1.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 111.013 -168.84 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -63.37 83.41 0.04 OUTLIER Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.542 1.151 . . . . 0.0 111.073 173.085 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 95.0 mtt180 60.4 25.57 15.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 0.755 . . . . 0.0 110.273 178.62 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -74.99 -40.0 60.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.47 1.106 . . . . 0.0 109.334 176.33 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.39 -37.54 87.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 177.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 93.1 mt -71.34 -45.18 70.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.229 -178.496 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.0 m -59.71 -42.13 92.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.477 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -69.64 -34.04 73.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.0 110.974 -178.116 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.14 85.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.352 179.253 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.54 -45.11 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 -178.634 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mmtt -62.35 -44.88 95.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.256 -178.483 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -56.73 -41.44 77.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.15 4.8 53.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -169.625 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 75.4 ttt180 -168.76 83.69 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.338 -178.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 72.18 98.75 0.07 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 175.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 17.4 ptpt -63.69 -27.26 69.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 0.768 . . . . 0.0 109.342 -176.792 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 92.8 m-70 . . . . . 0 C--O 1.209 -1.047 0 O-C-N 124.41 1.069 . . . . 0.0 109.638 170.812 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 68.3 mt -88.75 141.35 28.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.413 0.714 . . . . 0.0 109.313 -179.596 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 78.7 t80 -58.59 -40.06 82.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 110.979 -177.451 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -58.74 -47.05 92.34 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.558 1.161 . . . . 0.0 111.0 -179.094 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -70.1 -50.49 40.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 0.0 109.269 -175.907 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 34.9 mt -45.67 -49.41 14.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.237 176.111 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.3 mm -67.56 -48.76 75.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.342 -171.87 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 89.3 mttt -45.56 -47.26 14.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.326 173.591 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 55.1 tptt -62.73 -41.36 99.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -171.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.0 m-30 -73.88 -31.24 63.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.958 -179.301 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 79.56 38.35 21.1 Favored Glycine 0 CA--C 1.529 0.907 0 O-C-N 124.464 1.103 . . . . 0.0 111.046 -172.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 80.8 mtm180 58.92 29.73 19.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.442 0.731 . . . . 0.0 110.273 179.527 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.0 mmtt -75.05 -30.62 61.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 174.068 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.78 -44.19 94.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.298 176.553 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 46.4 mt -66.79 -44.94 88.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 -179.42 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 73.4 m -59.45 -44.34 92.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.956 -177.254 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.4 t80 -70.5 -34.98 72.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.98 -177.166 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.56 -44.29 91.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.133 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 37.9 t -67.95 -46.16 82.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 0.0 109.34 -177.84 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.8 mmtt -62.2 -42.89 99.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -177.14 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -61.67 -45.02 95.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.41 4.77 49.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -169.038 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 74.6 ttt180 -101.49 -35.17 9.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 110.24 167.891 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -90.63 -64.88 1.2 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.526 1.142 . . . . 0.0 111.007 -175.256 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 95.3 mttt -86.15 -61.87 1.65 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 0.762 . . . . 0.0 109.319 -173.502 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 8.4 t-80 . . . . . 0 C--O 1.209 -1.068 0 O-C-N 124.504 1.128 . . . . 0.0 109.644 -176.251 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.043 -0.823 . . . . 0.0 111.043 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.3 tp -162.66 -55.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.589 0.817 . . . . 0.0 109.298 -177.139 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 68.7 t80 -57.34 -36.47 71.19 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.574 1.171 . . . . 0.0 111.007 -175.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.66 -40.44 96.48 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.424 1.078 . . . . 0.0 110.973 179.534 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -74.29 -49.6 22.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 0.745 . . . . 0.0 109.317 -177.148 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 75.3 mt -45.61 -48.33 14.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.239 174.811 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -67.2 -48.11 79.47 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.561 1.163 . . . . 0.0 109.243 -174.153 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 42.7 tptt -45.4 -47.29 13.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.411 1.07 . . . . 0.0 109.347 175.237 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 38.8 tptt -78.12 -37.1 46.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -170.838 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 49.3 m-85 -134.55 54.34 1.95 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 111.049 -169.097 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.86 -44.91 92.1 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.499 1.125 . . . . 0.0 110.983 171.641 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.1 ttm180 -164.64 29.38 0.07 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.581 0.813 . . . . 0.0 110.34 169.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt -75.42 -50.44 15.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -173.509 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.76 -34.92 79.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 -176.775 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.4 mt -73.12 -43.82 57.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.29 -177.237 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.9 m -59.84 -43.51 94.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.004 177.753 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.5 t80 -67.42 -35.0 78.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 111.015 -178.49 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.09 -40.3 90.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.348 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.8 t -70.49 -45.16 75.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.452 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -68.32 -33.47 74.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.576 1.172 . . . . 0.0 109.354 -174.087 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.11 -38.14 85.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 175.613 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -94.47 4.91 53.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -172.493 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -141.31 70.64 1.35 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.562 1.163 . . . . 0.0 110.303 177.877 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.02 -49.79 8.31 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.559 1.162 . . . . 0.0 110.998 176.761 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 96.8 mttt -81.44 -37.04 28.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 0.734 . . . . 0.0 109.293 -179.631 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 17.8 m-70 . . . . . 0 C--O 1.208 -1.092 0 O-C-N 124.452 1.095 . . . . 0.0 109.63 -175.91 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 N-CA-C 111.056 -0.818 . . . . 0.0 111.056 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 59.5 tp -67.98 -31.26 70.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 0.766 . . . . 0.0 109.268 -179.599 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 73.5 t80 -56.02 -38.05 69.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 0.0 111.004 178.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.97 -38.7 96.49 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.479 1.112 . . . . 0.0 111.068 -179.051 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -72.9 -51.82 17.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 0.772 . . . . 0.0 109.238 -178.819 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 34.7 mt -45.44 -47.75 13.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.132 . . . . 0.0 109.348 175.829 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.9 mm -66.45 -49.18 77.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 -174.879 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.7 tptt -45.35 -47.66 13.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 176.087 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.3 mmtt -78.32 -37.49 44.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 109.293 -170.743 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 40.3 m-85 -137.39 55.23 1.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.972 -166.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.2 -43.11 89.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 174.271 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.3 ttm180 -164.54 29.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.766 . . . . 0.0 110.277 171.368 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.5 mmtt -75.37 -49.45 19.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -174.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -35.77 81.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.26 -176.626 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.5 mt -73.03 -43.42 58.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.163 . . . . 0.0 109.315 -177.049 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.8 m -60.66 -41.08 94.3 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.118 . . . . 0.0 110.009 178.144 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 71.9 t80 -71.1 -32.39 68.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.56 -43.34 80.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 179.027 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -67.97 -44.26 85.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 -179.44 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.4 tptt -58.65 -46.91 86.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.573 1.17 . . . . 0.0 109.343 178.742 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 39.1 ttpt -57.01 -40.09 75.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -178.417 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -92.75 4.78 53.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -169.707 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 76.0 mtp180 -140.5 54.81 1.61 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.124 . . . . 0.0 110.369 176.198 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 82.79 115.45 0.52 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.46 1.1 . . . . 0.0 110.998 176.372 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 94.0 mttt -66.85 -23.08 65.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 0.786 . . . . 0.0 109.315 -177.215 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 58.4 m-70 . . . . . 0 C--O 1.208 -1.093 0 O-C-N 124.516 1.135 . . . . 0.0 109.594 179.08 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 62.3 mt -91.39 152.65 20.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 0.787 . . . . 0.0 109.275 -179.328 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 76.1 t80 -62.13 -38.42 88.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.43 1.081 . . . . 0.0 110.973 178.72 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.72 -41.2 99.57 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.488 1.118 . . . . 0.0 110.95 -179.19 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -72.22 -50.38 27.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.577 0.81 . . . . 0.0 109.27 -178.154 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 27.5 mt -45.45 -49.15 13.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 175.259 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -67.25 -46.06 84.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 -173.688 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 42.4 tptt -45.4 -48.05 13.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 175.33 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.6 mmtt -81.0 -33.03 33.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 -171.797 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 43.0 m-85 -139.76 63.9 1.47 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 111.04 -169.218 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -65.48 79.92 0.08 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.508 1.13 . . . . 0.0 111.053 171.829 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 96.6 mtt180 58.7 28.12 16.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.308 -179.716 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.6 mmtt -75.06 -37.99 61.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.364 176.125 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.05 93.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 178.053 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 70.5 mt -71.73 -44.28 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 109.342 -178.6 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 47.5 t -58.42 -43.24 88.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.994 -179.869 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 85.3 t80 -69.02 -35.08 76.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.411 1.069 . . . . 0.0 111.044 -178.581 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.35 92.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.154 . . . . 0.0 109.327 179.572 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.6 t -74.76 -38.26 44.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.245 -176.571 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 20.2 mmtp -71.05 -33.25 70.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.289 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 55.7 tttm -72.46 -18.52 61.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 179.664 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -134.78 40.48 2.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 109.23 -173.392 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 74.8 ttt-85 -77.77 -35.01 52.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 110.32 176.799 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.82 54.39 0.58 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.54 1.15 . . . . 0.0 110.958 179.03 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.82 -8.84 45.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.545 0.791 . . . . 0.0 109.305 179.528 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 18.2 m80 . . . . . 0 C--O 1.208 -1.085 0 O-C-N 124.467 1.104 . . . . 0.0 109.522 178.704 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 49.6 tp -161.81 -56.84 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 0.765 . . . . 0.0 109.324 -178.799 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 70.7 t80 -57.45 -37.28 72.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 111.01 -177.662 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -57.76 -44.19 94.27 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.45 1.094 . . . . 0.0 110.995 178.606 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -70.06 -51.25 33.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 0.768 . . . . 0.0 109.265 -177.491 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 74.2 mt -45.56 -47.67 14.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.296 176.682 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -66.11 -51.74 56.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -174.343 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.5 mmtt -45.4 -46.14 13.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.316 176.627 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.0 mmtt -77.66 -37.81 49.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.357 -170.619 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.5 m-85 -138.27 54.68 1.77 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.147 . . . . 0.0 110.98 -167.598 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -57.49 -44.12 93.83 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.581 1.176 . . . . 0.0 110.963 172.478 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.4 ttm180 -164.56 29.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 0.786 . . . . 0.0 110.317 170.905 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt -75.28 -49.52 18.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.264 -174.652 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.24 -36.21 83.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 -176.536 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 36.1 mt -72.8 -44.22 59.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -176.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.86 -42.84 94.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 178.46 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 78.9 t80 -68.39 -34.97 77.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 111.02 -178.479 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -42.98 88.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.345 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -71.77 -40.1 69.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.245 -177.305 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 tptt -64.66 -40.39 95.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.362 179.879 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -60.7 -50.96 71.39 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 177.459 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -91.76 4.9 51.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.248 -167.272 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 73.0 ttt180 -162.66 77.21 0.46 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 110.297 173.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 160.63 -58.11 0.31 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.545 1.153 . . . . 0.0 111.008 -176.496 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 56.5 mttm -78.99 -45.9 19.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 0.788 . . . . 0.0 109.326 169.011 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 59.2 m80 . . . . . 0 C--O 1.209 -1.059 0 O-C-N 124.504 1.127 . . . . 0.0 109.616 171.603 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 64.9 mt -90.17 149.95 22.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 0.76 . . . . 0.0 109.284 -179.391 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 77.2 t80 -61.25 -39.48 90.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.459 1.099 . . . . 0.0 110.952 179.09 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.51 -45.1 96.12 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 -179.753 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 96.4 mttt -68.83 -51.09 44.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.77 . . . . 0.0 109.263 -177.817 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 25.8 mt -45.47 -48.46 13.92 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 176.507 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.9 mm -66.8 -49.56 73.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.29 -173.111 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.2 mmtt -45.43 -46.41 13.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.343 175.905 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.9 mmtt -79.15 -35.0 42.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.099 . . . . 0.0 109.244 -172.072 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 44.4 m-85 -140.59 63.03 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.971 -168.616 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.3 78.69 0.12 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.393 1.058 . . . . 0.0 110.977 171.507 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 66.2 mtm180 58.24 28.55 16.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 0.742 . . . . 0.0 110.268 -179.234 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt -75.07 -39.7 60.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.376 175.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.62 -38.34 89.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 177.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 85.4 mt -71.56 -45.07 69.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.448 1.092 . . . . 0.0 109.315 -178.17 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 57.9 m -59.72 -41.7 91.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.571 1.169 . . . . 0.0 110.031 -179.258 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.9 t80 -70.2 -34.95 73.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.931 -178.288 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.43 -42.87 92.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.167 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -69.81 -43.55 79.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.332 -177.846 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 49.4 mmtt -61.48 -43.3 99.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 109.317 -179.778 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -62.59 -43.94 97.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 -178.637 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.09 4.79 53.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 109.225 -168.786 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.5 ttm180 -169.96 88.54 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.211 179.863 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.42 -12.39 76.92 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.481 1.113 . . . . 0.0 111.077 -177.289 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -70.25 -24.46 63.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 0.79 . . . . 0.0 109.308 177.916 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 70.1 t60 . . . . . 0 C--O 1.208 -1.114 0 O-C-N 124.444 1.09 . . . . 0.0 109.586 -177.677 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 63.5 mt -91.32 150.77 21.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.563 0.802 . . . . 0.0 109.246 -179.33 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 76.6 t80 -61.43 -39.43 90.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.995 178.797 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.36 -45.06 96.06 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -68.79 -51.09 44.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 0.762 . . . . 0.0 109.28 -177.853 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 25.4 mt -45.53 -48.3 14.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 176.496 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.9 mm -67.0 -49.42 73.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -173.083 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.5 mmtt -45.43 -46.25 13.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.166 . . . . 0.0 109.332 175.782 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.1 mmtt -79.11 -34.91 43.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.163 . . . . 0.0 109.315 -172.451 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 43.7 m-85 -140.97 63.86 1.44 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -168.398 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -64.25 81.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 172.726 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 59.21 27.19 16.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.781 . . . . 0.0 110.36 179.607 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.8 mmtt -75.14 -38.62 60.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 175.898 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.68 -36.54 84.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 177.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 94.7 mt -72.89 -44.19 58.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -178.805 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.4 m -60.08 -40.82 90.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.983 -179.822 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.9 t80 -69.46 -35.09 75.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 -179.238 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.1 -41.93 89.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.573 1.171 . . . . 0.0 109.325 179.582 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.03 -43.81 78.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.167 . . . . 0.0 109.318 -178.25 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 mmtt -61.44 -42.5 98.86 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.483 1.115 . . . . 0.0 109.303 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.08 -44.79 95.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 -179.17 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -94.94 4.81 53.38 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.135 . . . . 0.0 109.351 -168.759 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.6 ttm180 -169.68 88.43 0.16 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.72 -11.88 77.84 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 0.0 111.027 -177.34 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -70.55 -23.59 62.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 109.36 177.749 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 78.8 t60 . . . . . 0 C--O 1.209 -1.071 0 O-C-N 124.508 1.13 . . . . 0.0 109.549 -178.264 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.021 -0.831 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 75.0 mt -87.13 141.4 28.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 0.768 . . . . 0.0 109.325 -179.658 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 75.9 t80 -60.44 -38.51 84.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 111.01 -177.225 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.8 -47.44 90.94 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.504 1.128 . . . . 0.0 111.02 -179.63 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -68.92 -49.88 54.28 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 0.78 . . . . 0.0 109.255 -176.394 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 23.3 mt -45.4 -52.81 9.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 109.253 175.619 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.1 mm -64.3 -48.53 85.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 0.0 109.357 -171.669 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 56.0 mmtt -45.56 -48.95 14.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.259 174.192 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.1 mmtt -68.06 -39.23 83.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -170.794 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -72.13 -26.48 62.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 80.74 -69.76 3.15 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.458 1.099 . . . . 0.0 110.953 -179.479 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.5 ttm180 -164.62 32.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 0.774 . . . . 0.0 110.293 172.888 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.9 mmtt -75.32 -50.65 15.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 -179.53 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.63 -37.81 87.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.247 -175.196 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 30.5 mt -70.65 -45.48 73.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.274 -177.084 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.5 t -61.13 -42.58 98.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 110.04 -179.751 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 80.4 t80 -67.15 -35.29 79.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -178.803 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.16 -45.46 76.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.176 . . . . 0.0 109.353 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -69.64 -39.09 77.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.531 1.144 . . . . 0.0 109.257 -177.241 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -65.1 -46.01 82.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -176.251 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.1 mmtt -68.79 -27.73 66.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -177.131 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.04 4.79 53.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -176.453 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.3 ttm180 -165.85 82.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 178.73 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 174.99 65.34 0.05 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.538 1.149 . . . . 0.0 111.006 -178.776 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 58.7 mtpt -75.39 -47.7 26.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 0.0 109.315 178.857 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 74.8 m-70 . . . . . 0 C--O 1.208 -1.129 0 O-C-N 124.429 1.08 . . . . 0.0 109.563 -177.392 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 110.959 -0.856 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.8 tp -162.23 -55.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 0.764 . . . . 0.0 109.307 -177.331 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 70.9 t80 -56.61 -37.04 70.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 110.96 -176.873 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -57.63 -44.49 93.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.437 1.086 . . . . 0.0 111.007 178.644 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.6 mttt -69.97 -51.02 36.02 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.48 0.753 . . . . 0.0 109.263 -177.288 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 76.2 mt -45.51 -48.04 14.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 176.732 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -66.01 -51.55 59.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -174.249 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.4 mmtt -45.48 -46.63 13.84 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.151 . . . . 0.0 109.257 176.882 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.6 mmtt -78.48 -36.96 44.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.274 -170.059 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.7 m-85 -138.1 54.42 1.79 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 111.005 -167.686 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -58.01 -42.96 95.22 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.505 1.128 . . . . 0.0 111.025 173.198 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.2 ttm180 -164.61 30.19 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 0.779 . . . . 0.0 110.327 171.506 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 37.7 mmtm -75.27 -49.52 19.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.254 -175.826 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.69 -35.9 82.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 -176.073 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.1 mt -72.77 -44.22 59.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 -177.206 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.56 -43.02 93.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.921 178.062 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.5 t80 -68.08 -34.92 77.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -178.393 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.78 -40.56 92.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 179.694 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -69.97 -44.94 78.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 -179.374 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -67.97 -34.08 75.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -174.691 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.8 -36.65 81.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 176.555 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -93.84 4.91 53.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.343 -173.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 -140.39 69.04 1.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.286 178.01 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.12 -50.15 7.01 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 176.375 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -81.04 -33.64 33.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 0.748 . . . . 0.0 109.301 -179.834 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 37.3 m-70 . . . . . 0 C--O 1.209 -1.068 0 O-C-N 124.506 1.129 . . . . 0.0 109.661 -174.058 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.4 mmtt . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.69 96.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.578 1.174 . . . . 0.0 109.283 176.143 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.4 mt -69.25 -42.93 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.797 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 32.1 t -59.15 -42.75 91.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.994 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.5 t80 -72.75 -33.47 66.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -177.414 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.24 -44.48 88.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 178.867 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 45.1 t -70.17 -42.63 79.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -178.151 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.4 -44.96 95.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 -179.411 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -62.75 -42.58 99.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.84 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.368 -170.846 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -42.06 96.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 176.658 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 44.0 mt -69.72 -42.88 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.464 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.4 m -60.5 -41.15 93.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 -178.458 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.8 t80 -71.27 -34.31 70.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 0.0 110.996 -178.696 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.29 -43.36 91.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 179.067 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.0 t -70.63 -41.92 77.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -178.443 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.0 tptp -62.58 -41.92 99.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -178.584 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -63.8 -42.54 97.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 178.352 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 -172.106 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.5 mmtt . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.45 -41.45 96.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.38 176.712 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.7 mt -70.08 -42.58 79.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.172 . . . . 0.0 109.306 -179.508 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.6 m -60.88 -40.15 91.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.01 -178.792 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.2 t80 -71.82 -33.89 68.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 -179.203 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -43.54 86.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 179.275 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.9 t -70.16 -42.56 79.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -178.257 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -59.0 -47.49 84.99 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.057 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -59.91 -41.04 90.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.291 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -170.514 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.6 mmtt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.2 -42.53 96.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 176.588 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.9 mt -68.6 -43.37 83.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.276 -179.538 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.2 m -60.61 -41.33 94.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.989 -178.06 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.1 t80 -72.46 -33.9 67.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.976 -178.421 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.26 -44.06 89.3 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.15 . . . . 0.0 109.234 178.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.7 t -70.04 -42.46 79.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -178.206 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -59.86 -45.29 92.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.832 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -62.77 -42.51 99.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.264 -179.56 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -171.049 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 60.5 mmtt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.55 -43.13 99.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -177.615 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 66.7 mt -76.66 -38.36 30.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.1 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 68.2 m -60.17 -40.35 89.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 109.942 -179.879 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.1 t80 -72.29 -33.48 67.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 111.029 -179.086 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.04 -43.18 88.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.261 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 44.4 t -71.07 -42.24 76.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -178.355 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.05 -44.82 94.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.638 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -61.76 -42.39 98.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.65 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.231 -170.882 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.5 mmtt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.92 -42.12 97.46 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 177.532 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 47.0 mt -69.34 -43.76 80.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.323 -179.877 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 72.8 m -59.65 -41.67 91.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 110.012 -178.014 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.86 -34.4 71.58 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.415 1.072 . . . . 0.0 111.027 -178.728 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.99 -41.55 90.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.342 179.412 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.2 t -70.93 -43.68 76.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -178.118 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.1 mmtt -60.77 -42.83 98.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.537 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.23 -45.31 93.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.005 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.112 . . . . 0.0 109.266 -168.262 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.3 mmtt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.91 -41.98 95.1 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.519 1.137 . . . . 0.0 109.316 176.828 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.6 mt -68.61 -43.81 83.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.3 m -59.77 -42.21 92.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.965 -178.351 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.18 -34.88 73.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 111.03 -178.795 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.54 -42.14 92.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.079 . . . . 0.0 109.342 179.504 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.8 t -70.49 -43.89 77.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 -177.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.7 mmtt -60.87 -42.74 98.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.379 179.815 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -62.49 -44.54 96.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.889 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -168.713 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.2 mmtt . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.11 -37.6 88.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 177.736 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 95.4 mt -71.38 -43.22 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.261 -178.136 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.3 m -60.33 -44.67 95.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.014 179.309 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.4 t80 -67.99 -35.01 77.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 -178.372 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.58 -43.45 93.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 178.658 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.9 t -68.93 -42.78 82.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.575 1.172 . . . . 0.0 109.339 -177.579 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.2 mmtt -66.19 -38.82 88.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -176.664 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -66.64 -50.77 61.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 177.407 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 -162.542 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 64.8 mmtt . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.05 -34.9 75.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 177.817 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 90.9 mt -71.82 -43.23 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 -179.819 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.1 m -60.41 -43.71 96.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.052 178.411 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 88.3 t80 -67.93 -33.71 75.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.972 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.12 -44.51 88.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.305 178.751 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -68.0 -42.25 85.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.3 -178.295 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.9 mmtt -65.94 -40.12 91.08 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -177.769 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 61.4 tttp -69.6 -32.62 71.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.535 1.147 . . . . 0.0 109.347 -177.833 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 -176.838 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.75 -36.31 83.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 177.829 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 96.5 mt -71.77 -44.84 67.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 -179.08 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 63.9 m -59.94 -41.03 90.96 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.983 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 67.1 t80 -70.12 -34.33 72.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 -178.758 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.61 -42.29 87.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 178.859 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.5 t -67.13 -46.2 84.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.221 -178.936 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 52.0 mmtt -60.34 -44.86 95.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.33 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.3 tttp -58.93 -46.33 88.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.249 -179.841 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.572 1.17 . . . . 0.0 109.28 -167.403 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.39 -37.54 87.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 177.946 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 93.1 mt -71.34 -45.18 70.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.229 -178.496 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.0 m -59.71 -42.13 92.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.477 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -69.64 -34.04 73.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.0 110.974 -178.116 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.14 85.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.352 179.253 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.54 -45.11 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 -178.634 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mmtt -62.35 -44.88 95.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.256 -178.483 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -56.73 -41.44 77.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -169.625 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.0 mmtt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.78 -44.19 94.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.298 176.553 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 46.4 mt -66.79 -44.94 88.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 -179.42 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 73.4 m -59.45 -44.34 92.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.956 -177.254 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.4 t80 -70.5 -34.98 72.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.98 -177.166 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.56 -44.29 91.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.133 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 37.9 t -67.95 -46.16 82.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 0.0 109.34 -177.84 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.8 mmtt -62.2 -42.89 99.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -177.14 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -61.67 -45.02 95.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -169.038 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.26 -0.644 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.76 -34.92 79.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 -176.775 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.4 mt -73.12 -43.82 57.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.29 -177.237 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.9 m -59.84 -43.51 94.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.004 177.753 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.5 t80 -67.42 -35.0 78.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 111.015 -178.49 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.09 -40.3 90.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.348 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.8 t -70.49 -45.16 75.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.452 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -68.32 -33.47 74.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.576 1.172 . . . . 0.0 109.354 -174.087 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.11 -38.14 85.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 175.613 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -172.493 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.5 mmtt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -35.77 81.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.26 -176.626 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.5 mt -73.03 -43.42 58.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.163 . . . . 0.0 109.315 -177.049 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.8 m -60.66 -41.08 94.3 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.118 . . . . 0.0 110.009 178.144 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 71.9 t80 -71.1 -32.39 68.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.56 -43.34 80.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 179.027 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -67.97 -44.26 85.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 -179.44 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.4 tptt -58.65 -46.91 86.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.573 1.17 . . . . 0.0 109.343 178.742 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 39.1 ttpt -57.01 -40.09 75.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -178.417 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -169.707 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.6 mmtt . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.364 -0.606 . . . . 0.0 109.364 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.05 93.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 178.053 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 70.5 mt -71.73 -44.28 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 109.342 -178.6 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 47.5 t -58.42 -43.24 88.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.994 -179.869 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 85.3 t80 -69.02 -35.08 76.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.411 1.069 . . . . 0.0 111.044 -178.581 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.35 92.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.154 . . . . 0.0 109.327 179.572 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.6 t -74.76 -38.26 44.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.245 -176.571 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 20.2 mmtp -71.05 -33.25 70.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.289 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 55.7 tttm -72.46 -18.52 61.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 179.664 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 109.23 -173.392 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.24 -36.21 83.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 -176.536 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 36.1 mt -72.8 -44.22 59.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -176.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.86 -42.84 94.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 178.46 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 78.9 t80 -68.39 -34.97 77.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 111.02 -178.479 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -42.98 88.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.345 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -71.77 -40.1 69.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.245 -177.305 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 tptt -64.66 -40.39 95.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.362 179.879 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -60.7 -50.96 71.39 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 177.459 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.248 -167.272 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.376 -0.601 . . . . 0.0 109.376 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.62 -38.34 89.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 177.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 85.4 mt -71.56 -45.07 69.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.448 1.092 . . . . 0.0 109.315 -178.17 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 57.9 m -59.72 -41.7 91.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.571 1.169 . . . . 0.0 110.031 -179.258 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.9 t80 -70.2 -34.95 73.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.931 -178.288 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.43 -42.87 92.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.167 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -69.81 -43.55 79.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.332 -177.846 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 49.4 mmtt -61.48 -43.3 99.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 109.317 -179.778 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -62.59 -43.94 97.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 -178.637 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 109.225 -168.786 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.8 mmtt . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.68 -36.54 84.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 177.895 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 94.7 mt -72.89 -44.19 58.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -178.805 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.4 m -60.08 -40.82 90.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.983 -179.822 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.9 t80 -69.46 -35.09 75.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 -179.238 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.1 -41.93 89.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.573 1.171 . . . . 0.0 109.325 179.582 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.03 -43.81 78.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.167 . . . . 0.0 109.318 -178.25 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 mmtt -61.44 -42.5 98.86 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.483 1.115 . . . . 0.0 109.303 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.08 -44.79 95.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 -179.17 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.135 . . . . 0.0 109.351 -168.759 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.9 mmtt . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.63 -37.81 87.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.247 -175.196 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 30.5 mt -70.65 -45.48 73.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.274 -177.084 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.5 t -61.13 -42.58 98.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 110.04 -179.751 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 80.4 t80 -67.15 -35.29 79.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -178.803 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.16 -45.46 76.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.176 . . . . 0.0 109.353 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -69.64 -39.09 77.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.531 1.144 . . . . 0.0 109.257 -177.241 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -65.1 -46.01 82.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -176.251 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.1 mmtt -68.79 -27.73 66.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -177.131 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -176.453 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 37.7 mmtm . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.69 -35.9 82.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 -176.073 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.1 mt -72.77 -44.22 59.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 -177.206 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.56 -43.02 93.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.921 178.062 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.5 t80 -68.08 -34.92 77.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -178.393 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.78 -40.56 92.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 179.694 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -69.97 -44.94 78.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 -179.374 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -67.97 -34.08 75.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -174.691 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.8 -36.65 81.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 176.555 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.343 -173.977 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.064 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 58.3 tp -69.81 -31.27 69.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 109.29 -178.275 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 72.1 t80 -56.12 -38.35 70.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.928 178.831 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.65 -39.45 97.41 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 -179.145 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.1 mttt -72.11 -52.37 17.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 0.737 . . . . 0.0 109.295 -178.386 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.8 mt -45.35 -48.45 13.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 175.835 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.3 mm -66.94 -47.74 81.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.341 -173.743 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 48.5 tptt -45.39 -48.07 13.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.264 173.769 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 19.2 mmmt -65.4 -38.17 89.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.252 -170.258 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -74.33 -32.96 63.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 111.03 179.669 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.65 38.84 23.15 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -171.664 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 78.6 mtm180 58.65 29.87 19.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.592 0.819 . . . . 0.0 110.266 179.326 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.4 mmtt -75.0 -28.9 60.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 109.301 174.01 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.69 96.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.578 1.174 . . . . 0.0 109.283 176.143 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.4 mt -69.25 -42.93 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.797 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 32.1 t -59.15 -42.75 91.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.994 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.5 t80 -72.75 -33.47 66.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -177.414 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.24 -44.48 88.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 178.867 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 45.1 t -70.17 -42.63 79.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -178.151 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.4 -44.96 95.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 -179.411 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -62.75 -42.58 99.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.84 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.25 4.87 36.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.368 -170.846 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.0 mtt180 -131.87 25.37 4.65 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 168.633 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 165.69 80.69 0.04 OUTLIER Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.46 1.1 . . . . 0.0 110.998 -175.738 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -69.84 -47.97 60.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 0.771 . . . . 0.0 109.286 -177.662 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 4.1 p-80 . . . . . 0 C--O 1.208 -1.121 0 O-C-N 124.44 1.088 . . . . 0.0 109.651 -176.135 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 N-CA-C 110.931 -0.867 . . . . 0.0 110.931 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 62.7 tp -68.12 -32.43 72.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.434 0.726 . . . . 0.0 109.272 -179.6 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 71.2 t80 -55.79 -38.53 70.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.128 . . . . 0.0 110.962 178.845 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.83 -38.74 96.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 111.045 -179.11 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.0 mttt -72.47 -52.4 15.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.567 0.804 . . . . 0.0 109.309 -178.567 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 58.7 mt -45.49 -48.33 14.04 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 175.714 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.2 mm -67.14 -46.75 83.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.133 . . . . 0.0 109.334 -173.335 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 45.6 tptt -45.54 -48.62 14.27 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 173.423 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.5 mmtt -66.15 -38.23 87.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.11 . . . . 0.0 109.306 -170.431 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.2 m-30 -73.34 -32.46 64.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 110.961 179.505 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.61 38.59 23.93 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.509 1.131 . . . . 0.0 111.042 -172.208 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 98.3 mtt180 58.91 30.42 20.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 0.798 . . . . 0.0 110.278 179.248 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt -75.09 -30.01 60.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 174.605 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -42.06 96.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 176.658 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 44.0 mt -69.72 -42.88 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.464 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.4 m -60.5 -41.15 93.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 -178.458 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.8 t80 -71.27 -34.31 70.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 0.0 110.996 -178.696 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.29 -43.36 91.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 179.067 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.0 t -70.63 -41.92 77.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -178.443 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.0 tptp -62.58 -41.92 99.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -178.584 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -63.8 -42.54 97.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 178.352 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -85.47 4.96 33.29 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 -172.106 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.9 mtt180 -128.04 26.74 5.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 110.295 166.774 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 168.92 77.13 0.04 OUTLIER Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.434 1.084 . . . . 0.0 111.008 -177.834 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -71.89 -42.3 66.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 0.72 . . . . 0.0 109.286 -179.053 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 19.8 p80 . . . . . 0 C--O 1.208 -1.09 0 O-C-N 124.458 1.099 . . . . 0.0 109.575 179.521 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 63.5 tp -66.99 -32.61 73.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 0.778 . . . . 0.0 109.264 -179.159 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 72.1 t80 -55.55 -38.52 69.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 111.005 178.838 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -62.09 -38.67 96.5 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.49 1.119 . . . . 0.0 110.933 -178.887 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.0 mttt -72.3 -52.49 16.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 0.0 109.341 -178.708 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 58.7 mt -45.42 -48.18 13.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.347 175.721 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.1 mm -66.7 -47.26 83.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.469 1.106 . . . . 0.0 109.226 -173.685 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.3 tptt -45.46 -48.42 13.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 173.696 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.7 mmtt -66.36 -38.26 87.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -170.419 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.2 m-30 -73.07 -32.21 64.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 111.002 179.378 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.61 38.47 24.27 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.517 1.135 . . . . 0.0 110.944 -172.585 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 76.4 mtm180 58.58 31.21 20.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 0.772 . . . . 0.0 110.291 179.387 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.5 mmtt -75.08 -30.25 60.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 173.83 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.45 -41.45 96.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.38 176.712 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.7 mt -70.08 -42.58 79.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.172 . . . . 0.0 109.306 -179.508 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.6 m -60.88 -40.15 91.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.01 -178.792 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.2 t80 -71.82 -33.89 68.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 -179.203 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -43.54 86.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 179.275 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.9 t -70.16 -42.56 79.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -178.257 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -59.0 -47.49 84.99 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.057 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -59.91 -41.04 90.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.291 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -87.3 4.94 40.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -170.514 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -131.58 22.35 4.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.552 1.157 . . . . 0.0 110.277 170.742 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 156.7 91.6 0.08 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.492 1.12 . . . . 0.0 110.97 -175.234 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 49.6 mttp -69.13 -40.65 78.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 0.791 . . . . 0.0 109.287 -175.804 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 93.3 m-70 . . . . . 0 C--O 1.208 -1.081 0 O-C-N 124.528 1.142 . . . . 0.0 109.65 -179.262 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 59.7 tp -67.98 -31.89 71.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 0.789 . . . . 0.0 109.307 -179.593 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 71.3 t80 -55.43 -38.65 69.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 110.941 178.634 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.76 -38.64 96.27 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.524 1.14 . . . . 0.0 110.918 -178.811 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -72.94 -52.31 15.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 0.77 . . . . 0.0 109.314 -178.449 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 48.3 mt -45.45 -47.8 13.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 175.598 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.2 mm -67.13 -47.33 82.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.305 -173.825 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -45.53 -47.63 14.29 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 109.243 174.089 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.7 mmtp -65.58 -39.15 91.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 -171.021 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -74.0 -31.54 63.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 111.068 -179.773 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.18 38.69 25.28 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.43 1.081 . . . . 0.0 111.01 -172.594 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 77.6 mtm180 59.11 30.13 19.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 0.776 . . . . 0.0 110.286 179.11 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.6 mmtt -75.06 -30.33 60.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.355 173.691 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.2 -42.53 96.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 176.588 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.9 mt -68.6 -43.37 83.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.276 -179.538 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.2 m -60.61 -41.33 94.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.989 -178.06 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.1 t80 -72.46 -33.9 67.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.976 -178.421 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.26 -44.06 89.3 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.15 . . . . 0.0 109.234 178.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.7 t -70.04 -42.46 79.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -178.206 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -59.86 -45.29 92.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.832 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -62.77 -42.51 99.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.264 -179.56 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.78 5.09 38.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -171.049 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 98.8 mtt180 -131.99 25.36 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.349 167.827 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 166.05 78.7 0.04 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.519 1.137 . . . . 0.0 110.989 -175.619 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 19.4 mttt -68.3 -44.64 75.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 0.764 . . . . 0.0 109.25 -176.88 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 97.5 m-70 . . . . . 0 C--O 1.209 -1.078 0 O-C-N 124.52 1.138 . . . . 0.0 109.64 174.651 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.95 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 56.1 tp -68.17 -31.36 70.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 0.753 . . . . 0.0 109.343 -179.39 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 71.7 t80 -56.36 -37.24 69.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 111.03 178.723 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -62.16 -38.33 95.98 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.539 1.149 . . . . 0.0 110.96 -179.554 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -73.65 -51.81 15.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 0.799 . . . . 0.0 109.273 -178.139 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 33.8 mt -45.4 -49.01 13.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 175.123 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.4 mm -64.61 -48.58 84.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.458 1.099 . . . . 0.0 109.382 -175.052 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.6 tptt -45.53 -48.24 14.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.34 175.34 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.0 mmtt -64.99 -39.76 93.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.278 -169.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 15.8 m-85 -76.83 -29.2 55.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.103 . . . . 0.0 111.006 -179.494 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 79.45 30.59 44.49 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.462 1.102 . . . . 0.0 111.008 -170.692 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 28.6 ttp180 63.65 26.49 14.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 0.771 . . . . 0.0 110.245 -179.323 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 60.5 mmtt -75.12 -26.49 59.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 175.724 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.55 -43.13 99.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -177.615 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 66.7 mt -76.66 -38.36 30.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.1 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 68.2 m -60.17 -40.35 89.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 109.942 -179.879 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.1 t80 -72.29 -33.48 67.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 111.029 -179.086 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.04 -43.18 88.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.261 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 44.4 t -71.07 -42.24 76.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -178.355 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.05 -44.82 94.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.638 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -61.76 -42.39 98.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.65 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.47 4.86 37.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.231 -170.882 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -130.65 23.97 5.06 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.282 168.91 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 166.12 82.07 0.05 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.478 1.111 . . . . 0.0 110.953 -175.595 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -71.26 -39.04 71.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 0.789 . . . . 0.0 109.29 -177.531 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 60.5 t60 . . . . . 0 C--O 1.208 -1.083 0 O-C-N 124.536 1.147 . . . . 0.0 109.58 -177.444 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.6 tp -162.54 -55.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 0.753 . . . . 0.0 109.312 -177.215 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 66.5 t80 -57.05 -36.02 70.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 111.0 -175.766 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.28 -41.16 96.7 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.56 1.163 . . . . 0.0 111.062 179.151 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -73.4 -50.31 22.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 0.0 109.305 -177.406 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 89.3 mt -45.53 -48.43 14.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.571 1.17 . . . . 0.0 109.258 175.299 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 mm -67.34 -46.74 83.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -173.635 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.8 tptt -45.46 -48.28 13.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.361 173.657 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.7 mmtp -65.71 -39.42 91.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.237 -170.908 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.2 m-30 -74.28 -31.15 62.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.966 -179.347 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 77.63 38.52 27.81 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.529 1.143 . . . . 0.0 110.991 -171.813 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 76.6 mtp180 59.18 29.22 18.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 0.799 . . . . 0.0 110.311 178.66 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.5 mmtt -75.14 -29.72 60.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 174.55 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.92 -42.12 97.46 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 177.532 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 47.0 mt -69.34 -43.76 80.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.323 -179.877 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 72.8 m -59.65 -41.67 91.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 110.012 -178.014 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.86 -34.4 71.58 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.415 1.072 . . . . 0.0 111.027 -178.728 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.99 -41.55 90.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.342 179.412 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.2 t -70.93 -43.68 76.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -178.118 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.1 mmtt -60.77 -42.83 98.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.537 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.23 -45.31 93.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.005 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -94.94 4.79 53.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.112 . . . . 0.0 109.266 -168.262 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.5 ttm180 -169.89 87.43 0.14 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.255 -179.882 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.22 -13.12 76.62 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.129 . . . . 0.0 110.973 -177.089 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 92.9 mttt -66.52 -27.8 68.05 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.532 0.784 . . . . 0.0 109.297 176.624 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 78.4 t60 . . . . . 0 C--O 1.208 -1.11 0 O-C-N 124.49 1.119 . . . . 0.0 109.594 -177.475 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.0 tp -162.66 -56.16 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 0.768 . . . . 0.0 109.266 -177.264 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 53.8 t80 -57.74 -35.5 70.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 1.078 . . . . 0.0 111.033 -175.087 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.95 -40.44 96.92 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.52 1.137 . . . . 0.0 111.013 179.201 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.6 mttt -73.31 -50.59 21.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.78 . . . . 0.0 109.328 -177.872 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 90.2 mt -45.4 -48.88 13.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 175.337 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.3 mm -67.64 -46.94 81.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 -173.034 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 54.0 tptt -45.47 -48.29 13.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 173.512 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 62.8 mmtt -65.65 -39.0 90.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 -170.841 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.4 m-30 -73.71 -32.05 63.72 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 -179.658 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.3 38.73 24.71 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.47 1.106 . . . . 0.0 111.054 -172.229 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 98.1 mtt180 59.13 30.02 19.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 0.788 . . . . 0.0 110.358 179.164 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.3 mmtt -75.0 -29.99 61.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 0.0 109.34 174.101 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.91 -41.98 95.1 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.519 1.137 . . . . 0.0 109.316 176.828 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.6 mt -68.61 -43.81 83.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.3 m -59.77 -42.21 92.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.965 -178.351 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.18 -34.88 73.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 111.03 -178.795 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.54 -42.14 92.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.079 . . . . 0.0 109.342 179.504 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.8 t -70.49 -43.89 77.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 -177.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.7 mmtt -60.87 -42.74 98.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.379 179.815 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -62.49 -44.54 96.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.889 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.06 4.78 53.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -168.713 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.6 ttm180 -169.79 88.4 0.16 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.259 -179.895 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.75 -11.83 77.96 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.403 1.064 . . . . 0.0 111.055 -177.227 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -70.28 -24.09 62.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.489 0.758 . . . . 0.0 109.366 177.586 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 77.0 t60 . . . . . 0 C--O 1.208 -1.109 0 O-C-N 124.506 1.128 . . . . 0.0 109.63 -178.197 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 62.2 mt -90.18 152.83 20.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 0.783 . . . . 0.0 109.304 -179.08 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 75.0 t80 -62.27 -38.64 90.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 111.028 179.499 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.95 -40.79 99.34 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.436 1.085 . . . . 0.0 110.993 -179.164 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 95.9 mttt -72.36 -50.01 29.83 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.51 0.771 . . . . 0.0 109.301 -177.94 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 23.8 mt -45.5 -49.62 13.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 174.559 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -67.51 -44.58 86.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -172.8 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 42.1 tptt -45.28 -48.3 12.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.567 1.167 . . . . 0.0 109.335 174.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 37.2 tptt -81.19 -32.7 33.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.14 . . . . 0.0 109.249 -172.643 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 41.1 m-85 -137.95 65.56 1.47 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 -169.804 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.91 82.86 0.04 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.485 1.116 . . . . 0.0 111.004 172.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 95.9 mtt180 59.77 26.42 15.56 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.544 0.791 . . . . 0.0 110.265 178.452 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.2 mmtt -75.03 -39.72 60.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 176.268 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.11 -37.6 88.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 177.736 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 95.4 mt -71.38 -43.22 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.261 -178.136 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.3 m -60.33 -44.67 95.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.014 179.309 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.4 t80 -67.99 -35.01 77.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 -178.372 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.58 -43.45 93.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 178.658 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.9 t -68.93 -42.78 82.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.575 1.172 . . . . 0.0 109.339 -177.579 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.2 mmtt -66.19 -38.82 88.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -176.664 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -66.64 -50.77 61.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 177.407 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.07 4.74 53.38 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 -162.542 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 29.9 mmt180 51.75 48.97 21.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 110.287 -177.858 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -79.96 68.94 3.16 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.463 1.102 . . . . 0.0 111.019 -177.422 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 60.6 mtpt -72.58 -41.95 65.11 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.559 0.799 . . . . 0.0 109.26 -178.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 17.9 m170 . . . . . 0 C--O 1.208 -1.111 0 O-C-N 124.476 1.11 . . . . 0.0 109.555 178.954 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 65.1 mt -86.88 159.63 18.99 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.451 0.736 . . . . 0.0 109.351 -178.308 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 35.2 t80 -65.9 -37.0 84.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.997 -178.56 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -65.67 -40.49 95.89 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.468 1.105 . . . . 0.0 110.951 178.493 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 95.0 mttt -68.85 -49.37 58.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 0.754 . . . . 0.0 109.337 -177.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 18.0 mt -45.44 -52.82 9.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.423 1.077 . . . . 0.0 109.267 175.499 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 45.7 mt -55.94 -58.21 5.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.374 -178.44 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 58.5 mmtt -45.59 -51.61 11.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -177.277 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 67.3 mmtt -72.07 -50.09 31.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.259 -166.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 69.2 m-85 -110.38 -39.85 4.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 111.007 -161.506 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 83.9 38.6 10.2 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.468 1.105 . . . . 0.0 110.978 -166.88 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 71.8 mtm180 62.42 23.98 14.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 0.772 . . . . 0.0 110.295 177.112 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 64.8 mmtt -75.07 -36.73 61.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.394 1.059 . . . . 0.0 109.342 173.224 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.05 -34.9 75.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 177.817 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 90.9 mt -71.82 -43.23 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 -179.819 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.1 m -60.41 -43.71 96.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.052 178.411 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 88.3 t80 -67.93 -33.71 75.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.972 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.12 -44.51 88.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.305 178.751 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -68.0 -42.25 85.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.3 -178.295 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.9 mmtt -65.94 -40.12 91.08 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -177.769 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 61.4 tttp -69.6 -32.62 71.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.535 1.147 . . . . 0.0 109.347 -177.833 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -89.03 4.65 47.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 -176.838 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 73.0 ttt180 -105.0 -35.22 7.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 110.374 167.319 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -170.9 -111.27 0.25 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 -179.262 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 92.9 mttt -92.52 -71.33 0.65 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.442 0.731 . . . . 0.0 109.316 -173.423 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 2.2 p-80 . . . . . 0 C--O 1.208 -1.116 0 O-C-N 124.549 1.156 . . . . 0.0 109.558 -172.922 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 55.9 tp -69.67 -30.42 68.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 0.78 . . . . 0.0 109.256 -179.818 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 74.6 t80 -55.35 -38.4 68.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.99 179.245 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.73 -43.65 97.65 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.567 1.167 . . . . 0.0 111.013 -179.87 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -69.21 -51.52 36.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 0.758 . . . . 0.0 109.28 -178.291 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 30.6 mt -45.45 -48.31 13.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 176.673 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -66.78 -49.38 74.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -173.006 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 88.0 mttt -45.46 -46.36 13.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 175.708 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.3 mmtt -79.3 -34.58 42.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.303 -172.134 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.2 m-85 -140.56 62.59 1.48 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 0.0 110.991 -168.306 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.96 84.38 0.04 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.478 1.111 . . . . 0.0 111.058 173.617 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 95.3 mtt180 60.6 25.28 15.0 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.566 0.803 . . . . 0.0 110.31 178.276 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -75.2 -39.25 60.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 175.258 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.75 -36.31 83.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 177.829 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 96.5 mt -71.77 -44.84 67.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 -179.08 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 63.9 m -59.94 -41.03 90.96 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.983 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 67.1 t80 -70.12 -34.33 72.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 -178.758 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.61 -42.29 87.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 178.859 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.5 t -67.13 -46.2 84.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.221 -178.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 52.0 mmtt -60.34 -44.86 95.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.33 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.3 tttp -58.93 -46.33 88.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.249 -179.841 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -92.95 4.89 53.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.572 1.17 . . . . 0.0 109.28 -167.403 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 74.0 ttt180 -96.42 -35.04 11.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 110.302 167.485 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -79.53 -23.69 62.13 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.461 1.101 . . . . 0.0 111.004 173.113 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 26.2 tptt 68.81 25.08 6.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 0.781 . . . . 0.0 109.293 -177.594 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 35.3 p-80 . . . . . 0 C--O 1.208 -1.09 0 O-C-N 124.53 1.144 . . . . 0.0 109.569 177.251 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 51.4 tp -162.41 -55.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 109.317 -176.469 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 70.0 t80 -56.16 -37.02 68.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.113 . . . . 0.0 110.967 -176.311 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -57.37 -45.12 93.22 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.579 1.175 . . . . 0.0 111.015 178.595 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.6 mttt -70.2 -49.92 45.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.614 0.832 . . . . 0.0 109.321 -176.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 71.4 mt -45.58 -47.99 14.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 176.271 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.1 mm -67.32 -49.34 72.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.303 -173.579 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.2 mmtt -45.4 -46.61 13.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 176.11 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.4 mmtt -79.96 -34.09 39.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.59 1.181 . . . . 0.0 109.304 -171.886 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -141.03 63.94 1.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 111.013 -168.84 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -63.37 83.41 0.04 OUTLIER Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.542 1.151 . . . . 0.0 111.073 173.085 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 95.0 mtt180 60.4 25.57 15.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 0.755 . . . . 0.0 110.273 178.62 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -74.99 -40.0 60.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.47 1.106 . . . . 0.0 109.334 176.33 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.39 -37.54 87.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 177.946 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 93.1 mt -71.34 -45.18 70.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.229 -178.496 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.0 m -59.71 -42.13 92.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.477 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -69.64 -34.04 73.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.0 110.974 -178.116 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.14 85.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.352 179.253 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.54 -45.11 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 -178.634 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mmtt -62.35 -44.88 95.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.256 -178.483 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -56.73 -41.44 77.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.15 4.8 53.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -169.625 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 75.4 ttt180 -168.76 83.69 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.338 -178.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 72.18 98.75 0.07 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 175.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 17.4 ptpt -63.69 -27.26 69.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 0.768 . . . . 0.0 109.342 -176.792 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 92.8 m-70 . . . . . 0 C--O 1.209 -1.047 0 O-C-N 124.41 1.069 . . . . 0.0 109.638 170.812 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 68.3 mt -88.75 141.35 28.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.413 0.714 . . . . 0.0 109.313 -179.596 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 78.7 t80 -58.59 -40.06 82.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 110.979 -177.451 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -58.74 -47.05 92.34 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.558 1.161 . . . . 0.0 111.0 -179.094 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -70.1 -50.49 40.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 0.0 109.269 -175.907 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 34.9 mt -45.67 -49.41 14.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.237 176.111 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.3 mm -67.56 -48.76 75.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.342 -171.87 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 89.3 mttt -45.56 -47.26 14.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.326 173.591 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 55.1 tptt -62.73 -41.36 99.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -171.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.0 m-30 -73.88 -31.24 63.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.958 -179.301 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 79.56 38.35 21.1 Favored Glycine 0 CA--C 1.529 0.907 0 O-C-N 124.464 1.103 . . . . 0.0 111.046 -172.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 80.8 mtm180 58.92 29.73 19.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.442 0.731 . . . . 0.0 110.273 179.527 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.0 mmtt -75.05 -30.62 61.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 174.068 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.78 -44.19 94.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.298 176.553 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 46.4 mt -66.79 -44.94 88.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 -179.42 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 73.4 m -59.45 -44.34 92.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.956 -177.254 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.4 t80 -70.5 -34.98 72.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.98 -177.166 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.56 -44.29 91.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.133 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 37.9 t -67.95 -46.16 82.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 0.0 109.34 -177.84 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.8 mmtt -62.2 -42.89 99.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -177.14 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -61.67 -45.02 95.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.41 4.77 49.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -169.038 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 74.6 ttt180 -101.49 -35.17 9.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 110.24 167.891 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -90.63 -64.88 1.2 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.526 1.142 . . . . 0.0 111.007 -175.256 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 95.3 mttt -86.15 -61.87 1.65 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 0.762 . . . . 0.0 109.319 -173.502 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 8.4 t-80 . . . . . 0 C--O 1.209 -1.068 0 O-C-N 124.504 1.128 . . . . 0.0 109.644 -176.251 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.043 -0.823 . . . . 0.0 111.043 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.3 tp -162.66 -55.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.589 0.817 . . . . 0.0 109.298 -177.139 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 68.7 t80 -57.34 -36.47 71.19 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.574 1.171 . . . . 0.0 111.007 -175.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.66 -40.44 96.48 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.424 1.078 . . . . 0.0 110.973 179.534 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -74.29 -49.6 22.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 0.745 . . . . 0.0 109.317 -177.148 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 75.3 mt -45.61 -48.33 14.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.239 174.811 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -67.2 -48.11 79.47 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.561 1.163 . . . . 0.0 109.243 -174.153 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 42.7 tptt -45.4 -47.29 13.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.411 1.07 . . . . 0.0 109.347 175.237 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 38.8 tptt -78.12 -37.1 46.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -170.838 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 49.3 m-85 -134.55 54.34 1.95 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 111.049 -169.097 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.86 -44.91 92.1 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.499 1.125 . . . . 0.0 110.983 171.641 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.1 ttm180 -164.64 29.38 0.07 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.581 0.813 . . . . 0.0 110.34 169.939 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt -75.42 -50.44 15.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -173.509 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.76 -34.92 79.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 -176.775 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.4 mt -73.12 -43.82 57.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.29 -177.237 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.9 m -59.84 -43.51 94.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.004 177.753 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.5 t80 -67.42 -35.0 78.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 111.015 -178.49 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.09 -40.3 90.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.348 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.8 t -70.49 -45.16 75.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.452 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -68.32 -33.47 74.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.576 1.172 . . . . 0.0 109.354 -174.087 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.11 -38.14 85.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 175.613 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -94.47 4.91 53.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -172.493 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -141.31 70.64 1.35 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.562 1.163 . . . . 0.0 110.303 177.877 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.02 -49.79 8.31 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.559 1.162 . . . . 0.0 110.998 176.761 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 96.8 mttt -81.44 -37.04 28.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 0.734 . . . . 0.0 109.293 -179.631 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 17.8 m-70 . . . . . 0 C--O 1.208 -1.092 0 O-C-N 124.452 1.095 . . . . 0.0 109.63 -175.91 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 N-CA-C 111.056 -0.818 . . . . 0.0 111.056 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 59.5 tp -67.98 -31.26 70.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 0.766 . . . . 0.0 109.268 -179.599 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 73.5 t80 -56.02 -38.05 69.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 0.0 111.004 178.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.97 -38.7 96.49 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.479 1.112 . . . . 0.0 111.068 -179.051 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -72.9 -51.82 17.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 0.772 . . . . 0.0 109.238 -178.819 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 34.7 mt -45.44 -47.75 13.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.132 . . . . 0.0 109.348 175.829 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.9 mm -66.45 -49.18 77.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 -174.879 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.7 tptt -45.35 -47.66 13.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 176.087 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.3 mmtt -78.32 -37.49 44.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 109.293 -170.743 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 40.3 m-85 -137.39 55.23 1.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.972 -166.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.2 -43.11 89.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 174.271 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.3 ttm180 -164.54 29.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.766 . . . . 0.0 110.277 171.368 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.5 mmtt -75.37 -49.45 19.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -174.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -35.77 81.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.26 -176.626 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.5 mt -73.03 -43.42 58.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.163 . . . . 0.0 109.315 -177.049 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.8 m -60.66 -41.08 94.3 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.118 . . . . 0.0 110.009 178.144 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 71.9 t80 -71.1 -32.39 68.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.56 -43.34 80.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 179.027 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -67.97 -44.26 85.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 -179.44 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.4 tptt -58.65 -46.91 86.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.573 1.17 . . . . 0.0 109.343 178.742 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 39.1 ttpt -57.01 -40.09 75.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -178.417 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -92.75 4.78 53.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -169.707 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 76.0 mtp180 -140.5 54.81 1.61 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.124 . . . . 0.0 110.369 176.198 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 82.79 115.45 0.52 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.46 1.1 . . . . 0.0 110.998 176.372 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 94.0 mttt -66.85 -23.08 65.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 0.786 . . . . 0.0 109.315 -177.215 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 58.4 m-70 . . . . . 0 C--O 1.208 -1.093 0 O-C-N 124.516 1.135 . . . . 0.0 109.594 179.08 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 62.3 mt -91.39 152.65 20.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 0.787 . . . . 0.0 109.275 -179.328 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 76.1 t80 -62.13 -38.42 88.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.43 1.081 . . . . 0.0 110.973 178.72 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.72 -41.2 99.57 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.488 1.118 . . . . 0.0 110.95 -179.19 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -72.22 -50.38 27.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.577 0.81 . . . . 0.0 109.27 -178.154 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 27.5 mt -45.45 -49.15 13.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 175.259 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -67.25 -46.06 84.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 -173.688 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 42.4 tptt -45.4 -48.05 13.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 175.33 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.6 mmtt -81.0 -33.03 33.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 -171.797 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 43.0 m-85 -139.76 63.9 1.47 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 111.04 -169.218 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -65.48 79.92 0.08 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.508 1.13 . . . . 0.0 111.053 171.829 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 96.6 mtt180 58.7 28.12 16.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.308 -179.716 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.6 mmtt -75.06 -37.99 61.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.364 176.125 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.05 93.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 178.053 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 70.5 mt -71.73 -44.28 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 109.342 -178.6 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 47.5 t -58.42 -43.24 88.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.994 -179.869 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 85.3 t80 -69.02 -35.08 76.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.411 1.069 . . . . 0.0 111.044 -178.581 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.35 92.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.154 . . . . 0.0 109.327 179.572 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.6 t -74.76 -38.26 44.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.245 -176.571 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 20.2 mmtp -71.05 -33.25 70.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.289 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 55.7 tttm -72.46 -18.52 61.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 179.664 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -134.78 40.48 2.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 109.23 -173.392 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 74.8 ttt-85 -77.77 -35.01 52.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 110.32 176.799 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.82 54.39 0.58 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.54 1.15 . . . . 0.0 110.958 179.03 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.82 -8.84 45.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.545 0.791 . . . . 0.0 109.305 179.528 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 18.2 m80 . . . . . 0 C--O 1.208 -1.085 0 O-C-N 124.467 1.104 . . . . 0.0 109.522 178.704 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 49.6 tp -161.81 -56.84 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 0.765 . . . . 0.0 109.324 -178.799 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 70.7 t80 -57.45 -37.28 72.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 111.01 -177.662 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -57.76 -44.19 94.27 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.45 1.094 . . . . 0.0 110.995 178.606 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -70.06 -51.25 33.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 0.768 . . . . 0.0 109.265 -177.491 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 74.2 mt -45.56 -47.67 14.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.296 176.682 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -66.11 -51.74 56.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -174.343 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.5 mmtt -45.4 -46.14 13.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.316 176.627 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.0 mmtt -77.66 -37.81 49.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.357 -170.619 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.5 m-85 -138.27 54.68 1.77 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.147 . . . . 0.0 110.98 -167.598 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -57.49 -44.12 93.83 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.581 1.176 . . . . 0.0 110.963 172.478 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.4 ttm180 -164.56 29.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 0.786 . . . . 0.0 110.317 170.905 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt -75.28 -49.52 18.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.264 -174.652 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.24 -36.21 83.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 -176.536 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 36.1 mt -72.8 -44.22 59.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -176.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.86 -42.84 94.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 178.46 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 78.9 t80 -68.39 -34.97 77.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 111.02 -178.479 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -42.98 88.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.345 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -71.77 -40.1 69.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.245 -177.305 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 tptt -64.66 -40.39 95.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.362 179.879 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -60.7 -50.96 71.39 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 177.459 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -91.76 4.9 51.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.248 -167.272 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 73.0 ttt180 -162.66 77.21 0.46 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 110.297 173.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 160.63 -58.11 0.31 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.545 1.153 . . . . 0.0 111.008 -176.496 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 56.5 mttm -78.99 -45.9 19.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 0.788 . . . . 0.0 109.326 169.011 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 59.2 m80 . . . . . 0 C--O 1.209 -1.059 0 O-C-N 124.504 1.127 . . . . 0.0 109.616 171.603 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 64.9 mt -90.17 149.95 22.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 0.76 . . . . 0.0 109.284 -179.391 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 77.2 t80 -61.25 -39.48 90.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.459 1.099 . . . . 0.0 110.952 179.09 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.51 -45.1 96.12 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 -179.753 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 96.4 mttt -68.83 -51.09 44.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.77 . . . . 0.0 109.263 -177.817 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 25.8 mt -45.47 -48.46 13.92 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 176.507 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.9 mm -66.8 -49.56 73.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.29 -173.111 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.2 mmtt -45.43 -46.41 13.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.343 175.905 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.9 mmtt -79.15 -35.0 42.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.099 . . . . 0.0 109.244 -172.072 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 44.4 m-85 -140.59 63.03 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.971 -168.616 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.3 78.69 0.12 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.393 1.058 . . . . 0.0 110.977 171.507 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 66.2 mtm180 58.24 28.55 16.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 0.742 . . . . 0.0 110.268 -179.234 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt -75.07 -39.7 60.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.376 175.93 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.62 -38.34 89.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 177.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 85.4 mt -71.56 -45.07 69.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.448 1.092 . . . . 0.0 109.315 -178.17 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 57.9 m -59.72 -41.7 91.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.571 1.169 . . . . 0.0 110.031 -179.258 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.9 t80 -70.2 -34.95 73.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.931 -178.288 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.43 -42.87 92.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.167 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -69.81 -43.55 79.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.332 -177.846 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 49.4 mmtt -61.48 -43.3 99.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 109.317 -179.778 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -62.59 -43.94 97.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 -178.637 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.09 4.79 53.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 109.225 -168.786 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.5 ttm180 -169.96 88.54 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.211 179.863 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.42 -12.39 76.92 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.481 1.113 . . . . 0.0 111.077 -177.289 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -70.25 -24.46 63.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 0.79 . . . . 0.0 109.308 177.916 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 70.1 t60 . . . . . 0 C--O 1.208 -1.114 0 O-C-N 124.444 1.09 . . . . 0.0 109.586 -177.677 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 63.5 mt -91.32 150.77 21.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.563 0.802 . . . . 0.0 109.246 -179.33 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 76.6 t80 -61.43 -39.43 90.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.995 178.797 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.36 -45.06 96.06 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -68.79 -51.09 44.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 0.762 . . . . 0.0 109.28 -177.853 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 25.4 mt -45.53 -48.3 14.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 176.496 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.9 mm -67.0 -49.42 73.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -173.083 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.5 mmtt -45.43 -46.25 13.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.166 . . . . 0.0 109.332 175.782 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.1 mmtt -79.11 -34.91 43.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.163 . . . . 0.0 109.315 -172.451 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 43.7 m-85 -140.97 63.86 1.44 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -168.398 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -64.25 81.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 172.726 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 59.21 27.19 16.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.781 . . . . 0.0 110.36 179.607 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.8 mmtt -75.14 -38.62 60.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 175.898 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.68 -36.54 84.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 177.895 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 94.7 mt -72.89 -44.19 58.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -178.805 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.4 m -60.08 -40.82 90.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.983 -179.822 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.9 t80 -69.46 -35.09 75.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 -179.238 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.1 -41.93 89.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.573 1.171 . . . . 0.0 109.325 179.582 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.03 -43.81 78.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.167 . . . . 0.0 109.318 -178.25 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 mmtt -61.44 -42.5 98.86 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.483 1.115 . . . . 0.0 109.303 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.08 -44.79 95.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 -179.17 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -94.94 4.81 53.38 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.135 . . . . 0.0 109.351 -168.759 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.6 ttm180 -169.68 88.43 0.16 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.72 -11.88 77.84 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 0.0 111.027 -177.34 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -70.55 -23.59 62.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 109.36 177.749 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 78.8 t60 . . . . . 0 C--O 1.209 -1.071 0 O-C-N 124.508 1.13 . . . . 0.0 109.549 -178.264 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.021 -0.831 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 75.0 mt -87.13 141.4 28.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 0.768 . . . . 0.0 109.325 -179.658 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 75.9 t80 -60.44 -38.51 84.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 111.01 -177.225 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.8 -47.44 90.94 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.504 1.128 . . . . 0.0 111.02 -179.63 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -68.92 -49.88 54.28 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 0.78 . . . . 0.0 109.255 -176.394 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 23.3 mt -45.4 -52.81 9.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 109.253 175.619 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.1 mm -64.3 -48.53 85.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 0.0 109.357 -171.669 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 56.0 mmtt -45.56 -48.95 14.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.259 174.192 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.1 mmtt -68.06 -39.23 83.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -170.794 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -72.13 -26.48 62.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.914 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 80.74 -69.76 3.15 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.458 1.099 . . . . 0.0 110.953 -179.479 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.5 ttm180 -164.62 32.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 0.774 . . . . 0.0 110.293 172.888 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.9 mmtt -75.32 -50.65 15.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 -179.53 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.63 -37.81 87.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.247 -175.196 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 30.5 mt -70.65 -45.48 73.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.274 -177.084 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.5 t -61.13 -42.58 98.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 110.04 -179.751 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 80.4 t80 -67.15 -35.29 79.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -178.803 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.16 -45.46 76.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.176 . . . . 0.0 109.353 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -69.64 -39.09 77.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.531 1.144 . . . . 0.0 109.257 -177.241 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -65.1 -46.01 82.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -176.251 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.1 mmtt -68.79 -27.73 66.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -177.131 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.04 4.79 53.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -176.453 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.3 ttm180 -165.85 82.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 178.73 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 174.99 65.34 0.05 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.538 1.149 . . . . 0.0 111.006 -178.776 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 58.7 mtpt -75.39 -47.7 26.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 0.0 109.315 178.857 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 74.8 m-70 . . . . . 0 C--O 1.208 -1.129 0 O-C-N 124.429 1.08 . . . . 0.0 109.563 -177.392 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 110.959 -0.856 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.8 tp -162.23 -55.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 0.764 . . . . 0.0 109.307 -177.331 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 70.9 t80 -56.61 -37.04 70.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 110.96 -176.873 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -57.63 -44.49 93.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.437 1.086 . . . . 0.0 111.007 178.644 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.6 mttt -69.97 -51.02 36.02 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.48 0.753 . . . . 0.0 109.263 -177.288 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 76.2 mt -45.51 -48.04 14.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 176.732 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -66.01 -51.55 59.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -174.249 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.4 mmtt -45.48 -46.63 13.84 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.151 . . . . 0.0 109.257 176.882 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.6 mmtt -78.48 -36.96 44.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.274 -170.059 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.7 m-85 -138.1 54.42 1.79 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 111.005 -167.686 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -58.01 -42.96 95.22 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.505 1.128 . . . . 0.0 111.025 173.198 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.2 ttm180 -164.61 30.19 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 0.779 . . . . 0.0 110.327 171.506 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 37.7 mmtm -75.27 -49.52 19.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.254 -175.826 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.69 -35.9 82.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 -176.073 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.1 mt -72.77 -44.22 59.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 -177.206 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.56 -43.02 93.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.921 178.062 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.5 t80 -68.08 -34.92 77.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -178.393 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.78 -40.56 92.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 179.694 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -69.97 -44.94 78.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 -179.374 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -67.97 -34.08 75.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -174.691 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.8 -36.65 81.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 176.555 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -93.84 4.91 53.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.343 -173.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 -140.39 69.04 1.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.286 178.01 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.12 -50.15 7.01 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 176.375 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -81.04 -33.64 33.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 0.748 . . . . 0.0 109.301 -179.834 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 37.3 m-70 . . . . . 0 C--O 1.209 -1.068 0 O-C-N 124.506 1.129 . . . . 0.0 109.661 -174.058 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.4 mmtt . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.69 96.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.578 1.174 . . . . 0.0 109.283 176.143 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.4 mt -69.25 -42.93 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.797 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 32.1 t -59.15 -42.75 91.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.994 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.5 t80 -72.75 -33.47 66.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -177.414 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.24 -44.48 88.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 178.867 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 45.1 t -70.17 -42.63 79.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -178.151 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.4 -44.96 95.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 -179.411 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -62.75 -42.58 99.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.84 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.368 -170.846 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -42.06 96.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 176.658 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 44.0 mt -69.72 -42.88 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.464 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.4 m -60.5 -41.15 93.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 -178.458 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.8 t80 -71.27 -34.31 70.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 0.0 110.996 -178.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.29 -43.36 91.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 179.067 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.0 t -70.63 -41.92 77.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -178.443 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.0 tptp -62.58 -41.92 99.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -178.584 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -63.8 -42.54 97.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 178.352 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 -172.106 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.5 mmtt . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.45 -41.45 96.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.38 176.712 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.7 mt -70.08 -42.58 79.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.172 . . . . 0.0 109.306 -179.508 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.6 m -60.88 -40.15 91.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.01 -178.792 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.2 t80 -71.82 -33.89 68.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 -179.203 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -43.54 86.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 179.275 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.9 t -70.16 -42.56 79.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -178.257 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -59.0 -47.49 84.99 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.057 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -59.91 -41.04 90.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.291 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -170.514 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.6 mmtt . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.2 -42.53 96.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 176.588 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.9 mt -68.6 -43.37 83.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.276 -179.538 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.2 m -60.61 -41.33 94.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.989 -178.06 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.1 t80 -72.46 -33.9 67.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.976 -178.421 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.26 -44.06 89.3 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.15 . . . . 0.0 109.234 178.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.7 t -70.04 -42.46 79.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -178.206 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -59.86 -45.29 92.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.832 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -62.77 -42.51 99.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.264 -179.56 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -171.049 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 60.5 mmtt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.55 -43.13 99.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -177.615 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 66.7 mt -76.66 -38.36 30.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.1 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 68.2 m -60.17 -40.35 89.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 109.942 -179.879 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.1 t80 -72.29 -33.48 67.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 111.029 -179.086 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.04 -43.18 88.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.261 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 44.4 t -71.07 -42.24 76.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -178.355 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.05 -44.82 94.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.638 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -61.76 -42.39 98.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.65 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.231 -170.882 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.5 mmtt . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.92 -42.12 97.46 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 177.532 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 47.0 mt -69.34 -43.76 80.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.323 -179.877 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 72.8 m -59.65 -41.67 91.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 110.012 -178.014 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.86 -34.4 71.58 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.415 1.072 . . . . 0.0 111.027 -178.728 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.99 -41.55 90.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.342 179.412 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.2 t -70.93 -43.68 76.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -178.118 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.1 mmtt -60.77 -42.83 98.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.537 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.23 -45.31 93.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.005 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.112 . . . . 0.0 109.266 -168.262 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.3 mmtt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.91 -41.98 95.1 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.519 1.137 . . . . 0.0 109.316 176.828 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.6 mt -68.61 -43.81 83.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.3 m -59.77 -42.21 92.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.965 -178.351 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.18 -34.88 73.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 111.03 -178.795 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.54 -42.14 92.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.079 . . . . 0.0 109.342 179.504 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.8 t -70.49 -43.89 77.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 -177.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.7 mmtt -60.87 -42.74 98.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.379 179.815 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -62.49 -44.54 96.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.889 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -168.713 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.2 mmtt . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.11 -37.6 88.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 177.736 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 95.4 mt -71.38 -43.22 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.261 -178.136 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.3 m -60.33 -44.67 95.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.014 179.309 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.4 t80 -67.99 -35.01 77.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 -178.372 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.58 -43.45 93.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 178.658 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.9 t -68.93 -42.78 82.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.575 1.172 . . . . 0.0 109.339 -177.579 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.2 mmtt -66.19 -38.82 88.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -176.664 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -66.64 -50.77 61.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 177.407 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 -162.542 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 64.8 mmtt . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.05 -34.9 75.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 177.817 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 90.9 mt -71.82 -43.23 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 -179.819 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.1 m -60.41 -43.71 96.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.052 178.411 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 88.3 t80 -67.93 -33.71 75.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.972 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.12 -44.51 88.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.305 178.751 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -68.0 -42.25 85.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.3 -178.295 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.9 mmtt -65.94 -40.12 91.08 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -177.769 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 61.4 tttp -69.6 -32.62 71.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.535 1.147 . . . . 0.0 109.347 -177.833 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 -176.838 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.75 -36.31 83.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 177.829 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 96.5 mt -71.77 -44.84 67.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 -179.08 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 63.9 m -59.94 -41.03 90.96 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.983 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 67.1 t80 -70.12 -34.33 72.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 -178.758 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.61 -42.29 87.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 178.859 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.5 t -67.13 -46.2 84.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.221 -178.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 52.0 mmtt -60.34 -44.86 95.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.33 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.3 tttp -58.93 -46.33 88.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.249 -179.841 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.572 1.17 . . . . 0.0 109.28 -167.403 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.39 -37.54 87.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 177.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 93.1 mt -71.34 -45.18 70.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.229 -178.496 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.0 m -59.71 -42.13 92.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.477 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -69.64 -34.04 73.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.0 110.974 -178.116 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.14 85.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.352 179.253 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.54 -45.11 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 -178.634 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mmtt -62.35 -44.88 95.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.256 -178.483 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -56.73 -41.44 77.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -169.625 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.0 mmtt . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.78 -44.19 94.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.298 176.553 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 46.4 mt -66.79 -44.94 88.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 -179.42 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 73.4 m -59.45 -44.34 92.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.956 -177.254 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.4 t80 -70.5 -34.98 72.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.98 -177.166 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.56 -44.29 91.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.133 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 37.9 t -67.95 -46.16 82.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 0.0 109.34 -177.84 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.8 mmtt -62.2 -42.89 99.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -177.14 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -61.67 -45.02 95.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -169.038 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.26 -0.644 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.76 -34.92 79.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 -176.775 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.4 mt -73.12 -43.82 57.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.29 -177.237 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.9 m -59.84 -43.51 94.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.004 177.753 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.5 t80 -67.42 -35.0 78.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 111.015 -178.49 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.09 -40.3 90.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.348 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.8 t -70.49 -45.16 75.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.452 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -68.32 -33.47 74.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.576 1.172 . . . . 0.0 109.354 -174.087 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.11 -38.14 85.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 175.613 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -172.493 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.5 mmtt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -35.77 81.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.26 -176.626 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.5 mt -73.03 -43.42 58.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.163 . . . . 0.0 109.315 -177.049 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.8 m -60.66 -41.08 94.3 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.118 . . . . 0.0 110.009 178.144 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 71.9 t80 -71.1 -32.39 68.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.56 -43.34 80.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 179.027 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -67.97 -44.26 85.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 -179.44 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.4 tptt -58.65 -46.91 86.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.573 1.17 . . . . 0.0 109.343 178.742 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 39.1 ttpt -57.01 -40.09 75.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -178.417 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -169.707 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.6 mmtt . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.364 -0.606 . . . . 0.0 109.364 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.05 93.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 178.053 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 70.5 mt -71.73 -44.28 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 109.342 -178.6 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 47.5 t -58.42 -43.24 88.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.994 -179.869 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 85.3 t80 -69.02 -35.08 76.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.411 1.069 . . . . 0.0 111.044 -178.581 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.35 92.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.154 . . . . 0.0 109.327 179.572 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.6 t -74.76 -38.26 44.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.245 -176.571 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 20.2 mmtp -71.05 -33.25 70.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.289 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 55.7 tttm -72.46 -18.52 61.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 179.664 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 109.23 -173.392 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.24 -36.21 83.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 -176.536 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 36.1 mt -72.8 -44.22 59.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -176.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.86 -42.84 94.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 178.46 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 78.9 t80 -68.39 -34.97 77.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 111.02 -178.479 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -42.98 88.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.345 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -71.77 -40.1 69.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.245 -177.305 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 tptt -64.66 -40.39 95.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.362 179.879 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -60.7 -50.96 71.39 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 177.459 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.248 -167.272 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.376 -0.601 . . . . 0.0 109.376 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.62 -38.34 89.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 177.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 85.4 mt -71.56 -45.07 69.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.448 1.092 . . . . 0.0 109.315 -178.17 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 57.9 m -59.72 -41.7 91.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.571 1.169 . . . . 0.0 110.031 -179.258 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.9 t80 -70.2 -34.95 73.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.931 -178.288 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.43 -42.87 92.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.167 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -69.81 -43.55 79.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.332 -177.846 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 49.4 mmtt -61.48 -43.3 99.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 109.317 -179.778 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -62.59 -43.94 97.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 -178.637 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 109.225 -168.786 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.8 mmtt . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.68 -36.54 84.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 177.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 94.7 mt -72.89 -44.19 58.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -178.805 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.4 m -60.08 -40.82 90.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.983 -179.822 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.9 t80 -69.46 -35.09 75.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 -179.238 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.1 -41.93 89.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.573 1.171 . . . . 0.0 109.325 179.582 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.03 -43.81 78.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.167 . . . . 0.0 109.318 -178.25 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 mmtt -61.44 -42.5 98.86 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.483 1.115 . . . . 0.0 109.303 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.08 -44.79 95.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 -179.17 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.135 . . . . 0.0 109.351 -168.759 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.9 mmtt . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.63 -37.81 87.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.247 -175.196 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 30.5 mt -70.65 -45.48 73.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.274 -177.084 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.5 t -61.13 -42.58 98.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 110.04 -179.751 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 80.4 t80 -67.15 -35.29 79.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -178.803 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.16 -45.46 76.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.176 . . . . 0.0 109.353 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -69.64 -39.09 77.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.531 1.144 . . . . 0.0 109.257 -177.241 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -65.1 -46.01 82.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -176.251 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.1 mmtt -68.79 -27.73 66.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -177.131 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -176.453 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 37.7 mmtm . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.254 -0.647 . . . . 0.0 109.254 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.69 -35.9 82.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 -176.073 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.1 mt -72.77 -44.22 59.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 -177.206 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.56 -43.02 93.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.921 178.062 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.5 t80 -68.08 -34.92 77.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -178.393 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.78 -40.56 92.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 179.694 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -69.97 -44.94 78.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 -179.374 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -67.97 -34.08 75.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -174.691 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.8 -36.65 81.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 176.555 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.343 -173.977 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.064 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 58.3 tp -69.81 -31.27 69.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.782 . . . . 0.0 109.29 -178.275 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 72.1 t80 -56.12 -38.35 70.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.928 178.831 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.65 -39.45 97.41 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.463 1.102 . . . . 0.0 110.973 -179.145 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.1 mttt -72.11 -52.37 17.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 0.737 . . . . 0.0 109.295 -178.386 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 49.8 mt -45.35 -48.45 13.32 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 175.835 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.3 mm -66.94 -47.74 81.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.341 -173.743 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 48.5 tptt -45.39 -48.07 13.54 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.264 173.769 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 19.2 mmmt -65.4 -38.17 89.16 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.252 -170.258 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -74.33 -32.96 63.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 111.03 179.669 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.65 38.84 23.15 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.524 1.14 . . . . 0.0 110.997 -171.664 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 78.6 mtm180 58.65 29.87 19.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.592 0.819 . . . . 0.0 110.266 179.326 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.4 mmtt -75.0 -28.9 60.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 109.301 174.01 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.26 -42.69 96.35 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.578 1.174 . . . . 0.0 109.283 176.143 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.4 mt -69.25 -42.93 81.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.797 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 32.1 t -59.15 -42.75 91.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.994 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.5 t80 -72.75 -33.47 66.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.999 -177.414 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.24 -44.48 88.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 109.3 178.867 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 45.1 t -70.17 -42.63 79.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -178.151 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.4 -44.96 95.2 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.546 1.154 . . . . 0.0 109.335 -179.411 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -62.75 -42.58 99.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.274 -179.84 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.25 4.87 36.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 1.15 . . . . 0.0 109.368 -170.846 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.0 mtt180 -131.87 25.37 4.65 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.507 1.129 . . . . 0.0 110.326 168.633 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 165.69 80.69 0.04 OUTLIER Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.46 1.1 . . . . 0.0 110.998 -175.738 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -69.84 -47.97 60.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 0.771 . . . . 0.0 109.286 -177.662 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 4.1 p-80 . . . . . 0 C--O 1.208 -1.121 0 O-C-N 124.44 1.088 . . . . 0.0 109.651 -176.135 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 N-CA-C 110.931 -0.867 . . . . 0.0 110.931 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 62.7 tp -68.12 -32.43 72.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.434 0.726 . . . . 0.0 109.272 -179.6 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 71.2 t80 -55.79 -38.53 70.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.128 . . . . 0.0 110.962 178.845 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.83 -38.74 96.48 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.481 1.113 . . . . 0.0 111.045 -179.11 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.0 mttt -72.47 -52.4 15.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.567 0.804 . . . . 0.0 109.309 -178.567 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 58.7 mt -45.49 -48.33 14.04 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.452 1.095 . . . . 0.0 109.334 175.714 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.2 mm -67.14 -46.75 83.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.133 . . . . 0.0 109.334 -173.335 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 45.6 tptt -45.54 -48.62 14.27 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 173.423 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.5 mmtt -66.15 -38.23 87.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.11 . . . . 0.0 109.306 -170.431 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.2 m-30 -73.34 -32.46 64.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 110.961 179.505 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.61 38.59 23.93 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.509 1.131 . . . . 0.0 111.042 -172.208 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 98.3 mtt180 58.91 30.42 20.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 0.798 . . . . 0.0 110.278 179.248 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.8 mmtt -75.09 -30.01 60.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 174.605 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -42.06 96.38 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 176.658 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 44.0 mt -69.72 -42.88 80.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.464 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.4 m -60.5 -41.15 93.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 -178.458 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.8 t80 -71.27 -34.31 70.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.599 1.187 . . . . 0.0 110.996 -178.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.29 -43.36 91.41 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.57 1.169 . . . . 0.0 109.312 179.067 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.0 t -70.63 -41.92 77.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -178.443 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 26.0 tptp -62.58 -41.92 99.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -178.584 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -63.8 -42.54 97.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.312 178.352 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -85.47 4.96 33.29 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 -172.106 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.9 mtt180 -128.04 26.74 5.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 110.295 166.774 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 168.92 77.13 0.04 OUTLIER Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.434 1.084 . . . . 0.0 111.008 -177.834 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -71.89 -42.3 66.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.424 0.72 . . . . 0.0 109.286 -179.053 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 19.8 p80 . . . . . 0 C--O 1.208 -1.09 0 O-C-N 124.458 1.099 . . . . 0.0 109.575 179.521 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 63.5 tp -66.99 -32.61 73.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.522 0.778 . . . . 0.0 109.264 -179.159 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 72.1 t80 -55.55 -38.52 69.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 111.005 178.838 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -62.09 -38.67 96.5 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.49 1.119 . . . . 0.0 110.933 -178.887 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 99.0 mttt -72.3 -52.49 16.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 0.757 . . . . 0.0 109.341 -178.708 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 58.7 mt -45.42 -48.18 13.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.347 175.721 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.1 mm -66.7 -47.26 83.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.469 1.106 . . . . 0.0 109.226 -173.685 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.3 tptt -45.46 -48.42 13.84 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 173.696 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.7 mmtt -66.36 -38.26 87.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.551 1.157 . . . . 0.0 109.285 -170.419 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.2 m-30 -73.07 -32.21 64.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.482 1.114 . . . . 0.0 111.002 179.378 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.61 38.47 24.27 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.517 1.135 . . . . 0.0 110.944 -172.585 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 76.4 mtm180 58.58 31.21 20.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 0.772 . . . . 0.0 110.291 179.387 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.5 mmtt -75.08 -30.25 60.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.285 173.83 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.45 -41.45 96.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.485 1.116 . . . . 0.0 109.38 176.712 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 41.7 mt -70.08 -42.58 79.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.172 . . . . 0.0 109.306 -179.508 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.6 m -60.88 -40.15 91.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.01 -178.792 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.2 t80 -71.82 -33.89 68.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 111.017 -179.203 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -43.54 86.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.282 179.275 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.9 t -70.16 -42.56 79.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.31 -178.257 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.2 tptt -59.0 -47.49 84.99 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.057 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.5 tttt -59.91 -41.04 90.83 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.291 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -87.3 4.94 40.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.288 -170.514 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -131.58 22.35 4.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.552 1.157 . . . . 0.0 110.277 170.742 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 156.7 91.6 0.08 OUTLIER Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.492 1.12 . . . . 0.0 110.97 -175.234 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 49.6 mttp -69.13 -40.65 78.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 0.791 . . . . 0.0 109.287 -175.804 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 93.3 m-70 . . . . . 0 C--O 1.208 -1.081 0 O-C-N 124.528 1.142 . . . . 0.0 109.65 -179.262 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 111.04 -0.824 . . . . 0.0 111.04 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 59.7 tp -67.98 -31.89 71.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 0.789 . . . . 0.0 109.307 -179.593 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 71.3 t80 -55.43 -38.65 69.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 110.941 178.634 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.76 -38.64 96.27 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.524 1.14 . . . . 0.0 110.918 -178.811 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.4 mttt -72.94 -52.31 15.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 0.77 . . . . 0.0 109.314 -178.449 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 48.3 mt -45.45 -47.8 13.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 109.288 175.598 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.2 mm -67.13 -47.33 82.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 109.305 -173.825 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -45.53 -47.63 14.29 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.137 . . . . 0.0 109.243 174.089 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.7 mmtp -65.58 -39.15 91.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 -171.021 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -74.0 -31.54 63.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 111.068 -179.773 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.18 38.69 25.28 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.43 1.081 . . . . 0.0 111.01 -172.594 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 77.6 mtm180 59.11 30.13 19.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 0.776 . . . . 0.0 110.286 179.11 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.6 mmtt -75.06 -30.33 60.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.355 173.691 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.2 -42.53 96.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 176.588 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.9 mt -68.6 -43.37 83.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.276 -179.538 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.2 m -60.61 -41.33 94.56 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.989 -178.06 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.1 t80 -72.46 -33.9 67.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.976 -178.421 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.26 -44.06 89.3 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.541 1.15 . . . . 0.0 109.234 178.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.7 t -70.04 -42.46 79.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -178.206 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -59.86 -45.29 92.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 179.832 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.6 tttt -62.77 -42.51 99.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.264 -179.56 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.78 5.09 38.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -171.049 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 98.8 mtt180 -131.99 25.36 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.126 . . . . 0.0 110.349 167.827 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 166.05 78.7 0.04 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.519 1.137 . . . . 0.0 110.989 -175.619 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 19.4 mttt -68.3 -44.64 75.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 0.764 . . . . 0.0 109.25 -176.88 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 97.5 m-70 . . . . . 0 C--O 1.209 -1.078 0 O-C-N 124.52 1.138 . . . . 0.0 109.64 174.651 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.95 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 56.1 tp -68.17 -31.36 70.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 0.753 . . . . 0.0 109.343 -179.39 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 71.7 t80 -56.36 -37.24 69.77 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 111.03 178.723 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -62.16 -38.33 95.98 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.539 1.149 . . . . 0.0 110.96 -179.554 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -73.65 -51.81 15.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.558 0.799 . . . . 0.0 109.273 -178.139 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 33.8 mt -45.4 -49.01 13.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 175.123 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.4 mm -64.61 -48.58 84.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.458 1.099 . . . . 0.0 109.382 -175.052 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.6 tptt -45.53 -48.24 14.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.34 175.34 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.0 mmtt -64.99 -39.76 93.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.278 -169.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 15.8 m-85 -76.83 -29.2 55.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.466 1.103 . . . . 0.0 111.006 -179.494 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 79.45 30.59 44.49 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.462 1.102 . . . . 0.0 111.008 -170.692 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 28.6 ttp180 63.65 26.49 14.61 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 0.771 . . . . 0.0 110.245 -179.323 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 60.5 mmtt -75.12 -26.49 59.24 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 175.724 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.55 -43.13 99.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.278 -177.615 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 66.7 mt -76.66 -38.36 30.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 -177.1 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 68.2 m -60.17 -40.35 89.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.559 1.162 . . . . 0.0 109.942 -179.879 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 76.1 t80 -72.29 -33.48 67.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 111.029 -179.086 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.04 -43.18 88.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.261 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 44.4 t -71.07 -42.24 76.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -178.355 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.7 tptt -60.05 -44.82 94.41 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.638 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.4 tttt -61.76 -42.39 98.92 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 179.65 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -86.47 4.86 37.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 109.231 -170.882 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -130.65 23.97 5.06 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 110.282 168.91 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 166.12 82.07 0.05 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.478 1.111 . . . . 0.0 110.953 -175.595 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -71.26 -39.04 71.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 0.789 . . . . 0.0 109.29 -177.531 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 60.5 t60 . . . . . 0 C--O 1.208 -1.083 0 O-C-N 124.536 1.147 . . . . 0.0 109.58 -177.444 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.6 tp -162.54 -55.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 0.753 . . . . 0.0 109.312 -177.215 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 66.5 t80 -57.05 -36.02 70.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 111.0 -175.766 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.28 -41.16 96.7 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.56 1.163 . . . . 0.0 111.062 179.151 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -73.4 -50.31 22.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 0.771 . . . . 0.0 109.305 -177.406 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 89.3 mt -45.53 -48.43 14.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.571 1.17 . . . . 0.0 109.258 175.299 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 mm -67.34 -46.74 83.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.257 -173.635 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.8 tptt -45.46 -48.28 13.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.361 173.657 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.7 mmtp -65.71 -39.42 91.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.237 -170.908 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.2 m-30 -74.28 -31.15 62.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 110.966 -179.347 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 77.63 38.52 27.81 Favored Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.529 1.143 . . . . 0.0 110.991 -171.813 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 76.6 mtp180 59.18 29.22 18.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 0.799 . . . . 0.0 110.311 178.66 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.5 mmtt -75.14 -29.72 60.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.471 1.107 . . . . 0.0 109.325 174.55 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.92 -42.12 97.46 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.483 1.114 . . . . 0.0 109.325 177.532 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 47.0 mt -69.34 -43.76 80.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.323 -179.877 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 72.8 m -59.65 -41.67 91.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 0.0 110.012 -178.014 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.86 -34.4 71.58 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.415 1.072 . . . . 0.0 111.027 -178.728 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.99 -41.55 90.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.342 179.412 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.2 t -70.93 -43.68 76.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -178.118 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.1 mmtt -60.77 -42.83 98.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 179.537 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.23 -45.31 93.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.274 -179.005 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -94.94 4.79 53.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.112 . . . . 0.0 109.266 -168.262 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.5 ttm180 -169.89 87.43 0.14 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.255 -179.882 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.22 -13.12 76.62 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.506 1.129 . . . . 0.0 110.973 -177.089 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 92.9 mttt -66.52 -27.8 68.05 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.532 0.784 . . . . 0.0 109.297 176.624 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 78.4 t60 . . . . . 0 C--O 1.208 -1.11 0 O-C-N 124.49 1.119 . . . . 0.0 109.594 -177.475 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.0 tp -162.66 -56.16 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 0.768 . . . . 0.0 109.266 -177.264 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 53.8 t80 -57.74 -35.5 70.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.424 1.078 . . . . 0.0 111.033 -175.087 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.95 -40.44 96.92 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.52 1.137 . . . . 0.0 111.013 179.201 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.6 mttt -73.31 -50.59 21.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.78 . . . . 0.0 109.328 -177.872 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 90.2 mt -45.4 -48.88 13.56 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 175.337 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.3 mm -67.64 -46.94 81.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.34 -173.034 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 54.0 tptt -45.47 -48.29 13.94 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 173.512 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 62.8 mmtt -65.65 -39.0 90.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.313 -170.841 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.4 m-30 -73.71 -32.05 63.72 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 111.003 -179.658 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 78.3 38.73 24.71 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.47 1.106 . . . . 0.0 111.054 -172.229 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 98.1 mtt180 59.13 30.02 19.71 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 0.788 . . . . 0.0 110.358 179.164 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.3 mmtt -75.0 -29.99 61.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.127 . . . . 0.0 109.34 174.101 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.91 -41.98 95.1 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.519 1.137 . . . . 0.0 109.316 176.828 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 43.6 mt -68.61 -43.81 83.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.28 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 75.3 m -59.77 -42.21 92.78 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.965 -178.351 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.9 t80 -70.18 -34.88 73.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 111.03 -178.795 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.54 -42.14 92.25 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.427 1.079 . . . . 0.0 109.342 179.504 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.8 t -70.49 -43.89 77.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.561 1.163 . . . . 0.0 109.277 -177.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.7 mmtt -60.87 -42.74 98.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.379 179.815 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -62.49 -44.54 96.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -178.889 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.06 4.78 53.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -168.713 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.6 ttm180 -169.79 88.4 0.16 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.259 -179.895 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.75 -11.83 77.96 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.403 1.064 . . . . 0.0 111.055 -177.227 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -70.28 -24.09 62.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.489 0.758 . . . . 0.0 109.366 177.586 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 77.0 t60 . . . . . 0 C--O 1.208 -1.109 0 O-C-N 124.506 1.128 . . . . 0.0 109.63 -178.197 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 62.2 mt -90.18 152.83 20.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 0.783 . . . . 0.0 109.304 -179.08 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 75.0 t80 -62.27 -38.64 90.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 111.028 179.499 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.95 -40.79 99.34 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.436 1.085 . . . . 0.0 110.993 -179.164 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 95.9 mttt -72.36 -50.01 29.83 Favored 'General case' 0 C--N 1.327 -0.402 0 O-C-N 124.51 0.771 . . . . 0.0 109.301 -177.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 23.8 mt -45.5 -49.62 13.51 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 174.559 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -67.51 -44.58 86.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -172.8 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 42.1 tptt -45.28 -48.3 12.93 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.567 1.167 . . . . 0.0 109.335 174.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 37.2 tptt -81.19 -32.7 33.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.523 1.14 . . . . 0.0 109.249 -172.643 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 41.1 m-85 -137.95 65.56 1.47 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.972 -169.804 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.91 82.86 0.04 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.485 1.116 . . . . 0.0 111.004 172.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 95.9 mtt180 59.77 26.42 15.56 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.544 0.791 . . . . 0.0 110.265 178.452 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.2 mmtt -75.03 -39.72 60.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 176.268 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.11 -37.6 88.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.322 177.736 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 95.4 mt -71.38 -43.22 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.261 -178.136 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.3 m -60.33 -44.67 95.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.014 179.309 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.4 t80 -67.99 -35.01 77.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 111.008 -178.372 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.58 -43.45 93.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.291 178.658 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.9 t -68.93 -42.78 82.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.575 1.172 . . . . 0.0 109.339 -177.579 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.2 mmtt -66.19 -38.82 88.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.302 -176.664 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -66.64 -50.77 61.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.12 . . . . 0.0 109.283 177.407 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.07 4.74 53.38 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 -162.542 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 29.9 mmt180 51.75 48.97 21.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.455 1.097 . . . . 0.0 110.287 -177.858 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -79.96 68.94 3.16 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.463 1.102 . . . . 0.0 111.019 -177.422 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 60.6 mtpt -72.58 -41.95 65.11 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.559 0.799 . . . . 0.0 109.26 -178.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 17.9 m170 . . . . . 0 C--O 1.208 -1.111 0 O-C-N 124.476 1.11 . . . . 0.0 109.555 178.954 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.967 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 65.1 mt -86.88 159.63 18.99 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.451 0.736 . . . . 0.0 109.351 -178.308 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 35.2 t80 -65.9 -37.0 84.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.997 -178.56 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -65.67 -40.49 95.89 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.468 1.105 . . . . 0.0 110.951 178.493 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 95.0 mttt -68.85 -49.37 58.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 0.754 . . . . 0.0 109.337 -177.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 18.0 mt -45.44 -52.82 9.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.423 1.077 . . . . 0.0 109.267 175.499 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 45.7 mt -55.94 -58.21 5.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.478 1.111 . . . . 0.0 109.374 -178.44 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 58.5 mmtt -45.59 -51.61 11.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -177.277 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 67.3 mmtt -72.07 -50.09 31.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.259 -166.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 69.2 m-85 -110.38 -39.85 4.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 111.007 -161.506 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 83.9 38.6 10.2 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.468 1.105 . . . . 0.0 110.978 -166.88 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 71.8 mtm180 62.42 23.98 14.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 0.772 . . . . 0.0 110.295 177.112 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 64.8 mmtt -75.07 -36.73 61.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.394 1.059 . . . . 0.0 109.342 173.224 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.05 -34.9 75.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.285 177.817 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 90.9 mt -71.82 -43.23 69.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 -179.819 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.1 m -60.41 -43.71 96.44 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.052 178.411 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 88.3 t80 -67.93 -33.71 75.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 110.972 -178.385 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.12 -44.51 88.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.15 . . . . 0.0 109.305 178.751 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -68.0 -42.25 85.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.3 -178.295 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.9 mmtt -65.94 -40.12 91.08 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 -177.769 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 61.4 tttp -69.6 -32.62 71.47 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.535 1.147 . . . . 0.0 109.347 -177.833 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -89.03 4.65 47.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.122 . . . . 0.0 109.308 -176.838 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 73.0 ttt180 -105.0 -35.22 7.73 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 110.374 167.319 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -170.9 -111.27 0.25 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 -179.262 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 92.9 mttt -92.52 -71.33 0.65 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.442 0.731 . . . . 0.0 109.316 -173.423 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 2.2 p-80 . . . . . 0 C--O 1.208 -1.116 0 O-C-N 124.549 1.156 . . . . 0.0 109.558 -172.922 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 55.9 tp -69.67 -30.42 68.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 0.78 . . . . 0.0 109.256 -179.818 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 74.6 t80 -55.35 -38.4 68.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.99 179.245 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.73 -43.65 97.65 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.567 1.167 . . . . 0.0 111.013 -179.87 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.7 mttt -69.21 -51.52 36.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 0.758 . . . . 0.0 109.28 -178.291 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 30.6 mt -45.45 -48.31 13.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 176.673 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -66.78 -49.38 74.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 -173.006 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 88.0 mttt -45.46 -46.36 13.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.472 1.108 . . . . 0.0 109.287 175.708 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.3 mmtt -79.3 -34.58 42.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.303 -172.134 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.2 m-85 -140.56 62.59 1.48 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.445 1.091 . . . . 0.0 110.991 -168.306 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -62.96 84.38 0.04 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.478 1.111 . . . . 0.0 111.058 173.617 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 95.3 mtt180 60.6 25.28 15.0 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.566 0.803 . . . . 0.0 110.31 178.276 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -75.2 -39.25 60.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 109.277 175.258 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.75 -36.31 83.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.139 . . . . 0.0 109.268 177.829 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 96.5 mt -71.77 -44.84 67.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 -179.08 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 63.9 m -59.94 -41.03 90.96 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 109.983 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 67.1 t80 -70.12 -34.33 72.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.028 -178.758 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.61 -42.29 87.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 109.322 178.859 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.5 t -67.13 -46.2 84.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.221 -178.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 52.0 mmtt -60.34 -44.86 95.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.33 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 56.3 tttp -58.93 -46.33 88.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.249 -179.841 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -92.95 4.89 53.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.572 1.17 . . . . 0.0 109.28 -167.403 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 74.0 ttt180 -96.42 -35.04 11.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 110.302 167.485 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -79.53 -23.69 62.13 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.461 1.101 . . . . 0.0 111.004 173.113 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 26.2 tptt 68.81 25.08 6.34 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 0.781 . . . . 0.0 109.293 -177.594 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 35.3 p-80 . . . . . 0 C--O 1.208 -1.09 0 O-C-N 124.53 1.144 . . . . 0.0 109.569 177.251 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 51.4 tp -162.41 -55.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 109.317 -176.469 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 70.0 t80 -56.16 -37.02 68.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.113 . . . . 0.0 110.967 -176.311 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -57.37 -45.12 93.22 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.579 1.175 . . . . 0.0 111.015 178.595 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.6 mttt -70.2 -49.92 45.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.614 0.832 . . . . 0.0 109.321 -176.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 71.4 mt -45.58 -47.99 14.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 176.271 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.1 mm -67.32 -49.34 72.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.303 -173.579 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.2 mmtt -45.4 -46.61 13.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 0.0 109.323 176.11 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.4 mmtt -79.96 -34.09 39.01 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.59 1.181 . . . . 0.0 109.304 -171.886 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 44.7 m-85 -141.03 63.94 1.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 111.013 -168.84 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -63.37 83.41 0.04 OUTLIER Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.542 1.151 . . . . 0.0 111.073 173.085 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 95.0 mtt180 60.4 25.57 15.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 0.755 . . . . 0.0 110.273 178.62 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.0 mmtt -74.99 -40.0 60.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.47 1.106 . . . . 0.0 109.334 176.33 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.39 -37.54 87.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.123 . . . . 0.0 109.276 177.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 93.1 mt -71.34 -45.18 70.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.229 -178.496 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.0 m -59.71 -42.13 92.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.998 -179.477 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.7 t80 -69.64 -34.04 73.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.0 110.974 -178.116 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.91 -42.14 85.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.352 179.253 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.54 -45.11 82.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 109.327 -178.634 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mmtt -62.35 -44.88 95.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.256 -178.483 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -56.73 -41.44 77.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.257 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.15 4.8 53.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 -169.625 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 75.4 ttt180 -168.76 83.69 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.338 -178.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 72.18 98.75 0.07 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 175.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 17.4 ptpt -63.69 -27.26 69.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 0.768 . . . . 0.0 109.342 -176.792 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 92.8 m-70 . . . . . 0 C--O 1.209 -1.047 0 O-C-N 124.41 1.069 . . . . 0.0 109.638 170.812 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 68.3 mt -88.75 141.35 28.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.413 0.714 . . . . 0.0 109.313 -179.596 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 78.7 t80 -58.59 -40.06 82.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 110.979 -177.451 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -58.74 -47.05 92.34 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.558 1.161 . . . . 0.0 111.0 -179.094 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -70.1 -50.49 40.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 0.0 109.269 -175.907 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 34.9 mt -45.67 -49.41 14.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.237 176.111 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.3 mm -67.56 -48.76 75.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.342 -171.87 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 89.3 mttt -45.56 -47.26 14.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.326 173.591 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 55.1 tptt -62.73 -41.36 99.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -171.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.0 m-30 -73.88 -31.24 63.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.958 -179.301 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 79.56 38.35 21.1 Favored Glycine 0 CA--C 1.529 0.907 0 O-C-N 124.464 1.103 . . . . 0.0 111.046 -172.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 80.8 mtm180 58.92 29.73 19.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.442 0.731 . . . . 0.0 110.273 179.527 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 59.0 mmtt -75.05 -30.62 61.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 174.068 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.78 -44.19 94.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.298 176.553 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 46.4 mt -66.79 -44.94 88.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 109.372 -179.42 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 73.4 m -59.45 -44.34 92.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.956 -177.254 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.4 t80 -70.5 -34.98 72.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.98 -177.166 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -64.56 -44.29 91.23 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 0.0 109.315 179.133 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 37.9 t -67.95 -46.16 82.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.515 1.134 . . . . 0.0 109.34 -177.84 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.8 mmtt -62.2 -42.89 99.71 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.353 -177.14 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -61.67 -45.02 95.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.337 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -90.41 4.77 49.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -169.038 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 74.6 ttt180 -101.49 -35.17 9.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 110.24 167.891 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -90.63 -64.88 1.2 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.526 1.142 . . . . 0.0 111.007 -175.256 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 95.3 mttt -86.15 -61.87 1.65 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 0.762 . . . . 0.0 109.319 -173.502 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 8.4 t-80 . . . . . 0 C--O 1.209 -1.068 0 O-C-N 124.504 1.128 . . . . 0.0 109.644 -176.251 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.043 -0.823 . . . . 0.0 111.043 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.3 tp -162.66 -55.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.589 0.817 . . . . 0.0 109.298 -177.139 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 68.7 t80 -57.34 -36.47 71.19 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.574 1.171 . . . . 0.0 111.007 -175.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.66 -40.44 96.48 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.424 1.078 . . . . 0.0 110.973 179.534 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -74.29 -49.6 22.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 0.745 . . . . 0.0 109.317 -177.148 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 75.3 mt -45.61 -48.33 14.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.239 174.811 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -67.2 -48.11 79.47 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.561 1.163 . . . . 0.0 109.243 -174.153 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 42.7 tptt -45.4 -47.29 13.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.411 1.07 . . . . 0.0 109.347 175.237 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 38.8 tptt -78.12 -37.1 46.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -170.838 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 49.3 m-85 -134.55 54.34 1.95 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 111.049 -169.097 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.86 -44.91 92.1 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.499 1.125 . . . . 0.0 110.983 171.641 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.1 ttm180 -164.64 29.38 0.07 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.581 0.813 . . . . 0.0 110.34 169.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt -75.42 -50.44 15.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 109.26 -173.509 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.76 -34.92 79.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 -176.775 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.4 mt -73.12 -43.82 57.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.431 1.082 . . . . 0.0 109.29 -177.237 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.9 m -59.84 -43.51 94.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 110.004 177.753 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 75.5 t80 -67.42 -35.0 78.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 111.015 -178.49 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.09 -40.3 90.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.348 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.8 t -70.49 -45.16 75.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.452 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -68.32 -33.47 74.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.576 1.172 . . . . 0.0 109.354 -174.087 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.11 -38.14 85.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 109.29 175.613 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -94.47 4.91 53.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 0.0 109.309 -172.493 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -141.31 70.64 1.35 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.562 1.163 . . . . 0.0 110.303 177.877 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.02 -49.79 8.31 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.559 1.162 . . . . 0.0 110.998 176.761 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 96.8 mttt -81.44 -37.04 28.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 0.734 . . . . 0.0 109.293 -179.631 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 17.8 m-70 . . . . . 0 C--O 1.208 -1.092 0 O-C-N 124.452 1.095 . . . . 0.0 109.63 -175.91 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 N-CA-C 111.056 -0.818 . . . . 0.0 111.056 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 59.5 tp -67.98 -31.26 70.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 0.766 . . . . 0.0 109.268 -179.599 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 73.5 t80 -56.02 -38.05 69.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 0.0 111.004 178.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.97 -38.7 96.49 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.479 1.112 . . . . 0.0 111.068 -179.051 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.8 mttt -72.9 -51.82 17.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 0.772 . . . . 0.0 109.238 -178.819 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 34.7 mt -45.44 -47.75 13.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.132 . . . . 0.0 109.348 175.829 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.9 mm -66.45 -49.18 77.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 -174.879 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 43.7 tptt -45.35 -47.66 13.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 176.087 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.3 mmtt -78.32 -37.49 44.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.561 1.163 . . . . 0.0 109.293 -170.743 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 40.3 m-85 -137.39 55.23 1.81 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.972 -166.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -56.2 -43.11 89.08 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.524 1.14 . . . . 0.0 110.975 174.271 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.3 ttm180 -164.54 29.75 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.766 . . . . 0.0 110.277 171.368 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.5 mmtt -75.37 -49.45 19.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -174.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.37 -35.77 81.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 109.26 -176.626 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.5 mt -73.03 -43.42 58.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.56 1.163 . . . . 0.0 109.315 -177.049 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.8 m -60.66 -41.08 94.3 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.488 1.118 . . . . 0.0 110.009 178.144 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 71.9 t80 -71.1 -32.39 68.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.95 -178.575 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.56 -43.34 80.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 179.027 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -67.97 -44.26 85.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.471 1.107 . . . . 0.0 109.352 -179.44 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.4 tptt -58.65 -46.91 86.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.573 1.17 . . . . 0.0 109.343 178.742 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 39.1 ttpt -57.01 -40.09 75.98 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.27 -178.417 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -92.75 4.78 53.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -169.707 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 76.0 mtp180 -140.5 54.81 1.61 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 1.124 . . . . 0.0 110.369 176.198 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 82.79 115.45 0.52 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.46 1.1 . . . . 0.0 110.998 176.372 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 94.0 mttt -66.85 -23.08 65.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.536 0.786 . . . . 0.0 109.315 -177.215 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 58.4 m-70 . . . . . 0 C--O 1.208 -1.093 0 O-C-N 124.516 1.135 . . . . 0.0 109.594 179.08 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 62.3 mt -91.39 152.65 20.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 0.787 . . . . 0.0 109.275 -179.328 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 76.1 t80 -62.13 -38.42 88.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.43 1.081 . . . . 0.0 110.973 178.72 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.72 -41.2 99.57 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.488 1.118 . . . . 0.0 110.95 -179.19 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -72.22 -50.38 27.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.577 0.81 . . . . 0.0 109.27 -178.154 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 27.5 mt -45.45 -49.15 13.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.311 175.259 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -67.25 -46.06 84.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.468 1.105 . . . . 0.0 109.285 -173.688 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 42.4 tptt -45.4 -48.05 13.6 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.496 1.123 . . . . 0.0 109.268 175.33 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.6 mmtt -81.0 -33.03 33.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 -171.797 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 43.0 m-85 -139.76 63.9 1.47 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 111.04 -169.218 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -65.48 79.92 0.08 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.508 1.13 . . . . 0.0 111.053 171.829 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 96.6 mtt180 58.7 28.12 16.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 0.76 . . . . 0.0 110.308 -179.716 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.6 mmtt -75.06 -37.99 61.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 109.364 176.125 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.05 93.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 178.053 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 70.5 mt -71.73 -44.28 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 109.342 -178.6 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 47.5 t -58.42 -43.24 88.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 109.994 -179.869 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 85.3 t80 -69.02 -35.08 76.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.411 1.069 . . . . 0.0 111.044 -178.581 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -39.35 92.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.154 . . . . 0.0 109.327 179.572 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 39.6 t -74.76 -38.26 44.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.548 1.155 . . . . 0.0 109.245 -176.571 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 20.2 mmtp -71.05 -33.25 70.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.333 -179.289 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 55.7 tttm -72.46 -18.52 61.68 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.471 1.107 . . . . 0.0 109.273 179.664 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -134.78 40.48 2.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 0.0 109.23 -173.392 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 74.8 ttt-85 -77.77 -35.01 52.08 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 110.32 176.799 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.82 54.39 0.58 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.54 1.15 . . . . 0.0 110.958 179.03 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.82 -8.84 45.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.545 0.791 . . . . 0.0 109.305 179.528 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 18.2 m80 . . . . . 0 C--O 1.208 -1.085 0 O-C-N 124.467 1.104 . . . . 0.0 109.522 178.704 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 49.6 tp -161.81 -56.84 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 0.765 . . . . 0.0 109.324 -178.799 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 70.7 t80 -57.45 -37.28 72.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 111.01 -177.662 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -57.76 -44.19 94.27 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.45 1.094 . . . . 0.0 110.995 178.606 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.4 mttt -70.06 -51.25 33.42 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 0.768 . . . . 0.0 109.265 -177.491 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 74.2 mt -45.56 -47.67 14.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.296 176.682 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -66.11 -51.74 56.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.3 -174.343 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.5 mmtt -45.4 -46.14 13.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.166 . . . . 0.0 109.316 176.627 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.0 mmtt -77.66 -37.81 49.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.357 -170.619 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.5 m-85 -138.27 54.68 1.77 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.147 . . . . 0.0 110.98 -167.598 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -57.49 -44.12 93.83 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.581 1.176 . . . . 0.0 110.963 172.478 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.4 ttm180 -164.56 29.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 0.786 . . . . 0.0 110.317 170.905 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.6 mmtt -75.28 -49.52 18.99 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.264 -174.652 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.24 -36.21 83.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.32 -176.536 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 36.1 mt -72.8 -44.22 59.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 -176.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.86 -42.84 94.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.99 178.46 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 78.9 t80 -68.39 -34.97 77.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 111.02 -178.479 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.11 -42.98 88.48 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.345 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -71.77 -40.1 69.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.245 -177.305 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 tptt -64.66 -40.39 95.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.362 179.879 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.7 tttt -60.7 -50.96 71.39 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 177.459 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -91.76 4.9 51.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.248 -167.272 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 73.0 ttt180 -162.66 77.21 0.46 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 110.297 173.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 160.63 -58.11 0.31 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.545 1.153 . . . . 0.0 111.008 -176.496 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 56.5 mttm -78.99 -45.9 19.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.539 0.788 . . . . 0.0 109.326 169.011 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 59.2 m80 . . . . . 0 C--O 1.209 -1.059 0 O-C-N 124.504 1.127 . . . . 0.0 109.616 171.603 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 64.9 mt -90.17 149.95 22.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.493 0.76 . . . . 0.0 109.284 -179.391 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 77.2 t80 -61.25 -39.48 90.49 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.459 1.099 . . . . 0.0 110.952 179.09 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.51 -45.1 96.12 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.479 1.112 . . . . 0.0 110.995 -179.753 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 96.4 mttt -68.83 -51.09 44.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 0.77 . . . . 0.0 109.263 -177.817 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 25.8 mt -45.47 -48.46 13.92 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 176.507 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.9 mm -66.8 -49.56 73.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 0.0 109.29 -173.111 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.2 mmtt -45.43 -46.41 13.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 109.343 175.905 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.9 mmtt -79.15 -35.0 42.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.099 . . . . 0.0 109.244 -172.072 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 44.4 m-85 -140.59 63.03 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.971 -168.616 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -66.3 78.69 0.12 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.393 1.058 . . . . 0.0 110.977 171.507 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 66.2 mtm180 58.24 28.55 16.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 0.742 . . . . 0.0 110.268 -179.234 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 67.9 mmtt -75.07 -39.7 60.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.376 175.93 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.62 -38.34 89.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.262 177.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 85.4 mt -71.56 -45.07 69.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.448 1.092 . . . . 0.0 109.315 -178.17 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 57.9 m -59.72 -41.7 91.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.571 1.169 . . . . 0.0 110.031 -179.258 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 72.9 t80 -70.2 -34.95 73.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 110.931 -178.288 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.43 -42.87 92.01 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.52 1.138 . . . . 0.0 109.317 179.167 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.7 t -69.81 -43.55 79.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.332 -177.846 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 49.4 mmtt -61.48 -43.3 99.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.415 1.072 . . . . 0.0 109.317 -179.778 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.1 tttt -62.59 -43.94 97.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 -178.637 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.09 4.79 53.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 0.0 109.225 -168.786 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.5 ttm180 -169.96 88.54 0.16 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.211 179.863 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.42 -12.39 76.92 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.481 1.113 . . . . 0.0 111.077 -177.289 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 97.7 mttt -70.25 -24.46 63.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 0.79 . . . . 0.0 109.308 177.916 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 70.1 t60 . . . . . 0 C--O 1.208 -1.114 0 O-C-N 124.444 1.09 . . . . 0.0 109.586 -177.677 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 63.5 mt -91.32 150.77 21.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.563 0.802 . . . . 0.0 109.246 -179.33 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 76.6 t80 -61.43 -39.43 90.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.995 178.797 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.36 -45.06 96.06 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.518 1.136 . . . . 0.0 110.985 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 96.3 mttt -68.79 -51.09 44.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 0.762 . . . . 0.0 109.28 -177.853 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 25.4 mt -45.53 -48.3 14.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 176.496 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 4.9 mm -67.0 -49.42 73.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -173.083 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.5 mmtt -45.43 -46.25 13.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.166 . . . . 0.0 109.332 175.782 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 69.1 mmtt -79.11 -34.91 43.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.163 . . . . 0.0 109.315 -172.451 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 43.7 m-85 -140.97 63.86 1.44 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.519 1.137 . . . . 0.0 110.967 -168.398 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -64.25 81.82 0.05 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 172.726 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 59.21 27.19 16.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 0.781 . . . . 0.0 110.36 179.607 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 66.8 mmtt -75.14 -38.62 60.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 175.898 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.68 -36.54 84.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 177.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 94.7 mt -72.89 -44.19 58.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 -178.805 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 60.4 m -60.08 -40.82 90.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.983 -179.822 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 74.9 t80 -69.46 -35.09 75.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 111.011 -179.238 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.1 -41.93 89.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.573 1.171 . . . . 0.0 109.325 179.582 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.03 -43.81 78.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.566 1.167 . . . . 0.0 109.318 -178.25 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.9 mmtt -61.44 -42.5 98.86 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.483 1.115 . . . . 0.0 109.303 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.9 tttt -62.08 -44.79 95.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.305 -179.17 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -94.94 4.81 53.38 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.135 . . . . 0.0 109.351 -168.759 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 38.6 ttm180 -169.68 88.43 0.16 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.72 -11.88 77.84 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.497 1.123 . . . . 0.0 111.027 -177.34 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -70.55 -23.59 62.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 0.75 . . . . 0.0 109.36 177.749 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 78.8 t60 . . . . . 0 C--O 1.209 -1.071 0 O-C-N 124.508 1.13 . . . . 0.0 109.549 -178.264 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.021 -0.831 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 75.0 mt -87.13 141.4 28.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 0.768 . . . . 0.0 109.325 -179.658 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 75.9 t80 -60.44 -38.51 84.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 111.01 -177.225 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -59.8 -47.44 90.94 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.504 1.128 . . . . 0.0 111.02 -179.63 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -68.92 -49.88 54.28 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 0.78 . . . . 0.0 109.255 -176.394 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 23.3 mt -45.4 -52.81 9.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 0.0 109.253 175.619 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.1 mm -64.3 -48.53 85.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 0.0 109.357 -171.669 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 56.0 mmtt -45.56 -48.95 14.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.259 174.192 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 63.1 mmtt -68.06 -39.23 83.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.468 1.105 . . . . 0.0 109.271 -170.794 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -72.13 -26.48 62.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.914 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . 80.74 -69.76 3.15 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.458 1.099 . . . . 0.0 110.953 -179.479 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.5 ttm180 -164.62 32.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 0.774 . . . . 0.0 110.293 172.888 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 58.9 mmtt -75.32 -50.65 15.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 -179.53 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.63 -37.81 87.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.247 -175.196 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 30.5 mt -70.65 -45.48 73.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.274 -177.084 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 40.5 t -61.13 -42.58 98.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.535 1.147 . . . . 0.0 110.04 -179.751 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 80.4 t80 -67.15 -35.29 79.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 110.956 -178.803 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.16 -45.46 76.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.582 1.176 . . . . 0.0 109.353 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 42.8 t -69.64 -39.09 77.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.531 1.144 . . . . 0.0 109.257 -177.241 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 53.1 tptt -65.1 -46.01 82.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -176.251 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 57.1 mmtt -68.79 -27.73 66.13 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 -177.131 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -95.04 4.79 53.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.318 -176.453 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.3 ttm180 -165.85 82.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 178.73 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . 174.99 65.34 0.05 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.538 1.149 . . . . 0.0 111.006 -178.776 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 58.7 mtpt -75.39 -47.7 26.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 0.0 109.315 178.857 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 74.8 m-70 . . . . . 0 C--O 1.208 -1.129 0 O-C-N 124.429 1.08 . . . . 0.0 109.563 -177.392 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.023 0 N-CA-C 110.959 -0.856 . . . . 0.0 110.959 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 50.8 tp -162.23 -55.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 0.764 . . . . 0.0 109.307 -177.331 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 70.9 t80 -56.61 -37.04 70.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 110.96 -176.873 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -57.63 -44.49 93.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.437 1.086 . . . . 0.0 111.007 178.644 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 97.6 mttt -69.97 -51.02 36.02 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.48 0.753 . . . . 0.0 109.263 -177.288 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . . . . . . . . . 76.2 mt -45.51 -48.04 14.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.276 176.732 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.0 mm -66.01 -51.55 59.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -174.249 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.4 mmtt -45.48 -46.63 13.84 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.151 . . . . 0.0 109.257 176.882 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 68.6 mmtt -78.48 -36.96 44.49 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.274 -170.059 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.7 m-85 -138.1 54.42 1.79 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 111.005 -167.686 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -58.01 -42.96 95.22 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.505 1.128 . . . . 0.0 111.025 173.198 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 24.2 ttm180 -164.61 30.19 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 0.779 . . . . 0.0 110.327 171.506 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 37.7 mmtm -75.27 -49.52 19.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.254 -175.826 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.69 -35.9 82.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.291 -176.073 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 34.1 mt -72.77 -44.22 59.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.55 1.156 . . . . 0.0 109.335 -177.206 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.2 m -59.56 -43.02 93.68 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 109.921 178.062 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 73.5 t80 -68.08 -34.92 77.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -178.393 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.78 -40.56 92.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.465 1.103 . . . . 0.0 109.27 179.694 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 40.1 t -69.97 -44.94 78.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.298 -179.374 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 56.8 mmtt -67.97 -34.08 75.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -174.691 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 87.8 tttt -61.8 -36.65 81.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 176.555 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -93.84 4.91 53.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 109.343 -173.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 96.7 mtt180 -140.39 69.04 1.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.286 178.01 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -77.12 -50.15 7.01 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 176.375 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 94.2 mttt -81.04 -33.64 33.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 0.748 . . . . 0.0 109.301 -179.834 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 37.3 m-70 . . . . . 0 C--O 1.209 -1.068 0 O-C-N 124.506 1.129 . . . . 0.0 109.661 -174.058 . . . . . . . . 0 0 . 1 stop_ save_