data_1j8n_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 1j8n _Structure_validation_residue.Date_analyzed 2016-10-06 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 full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.072 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.487 ' N ' ' CD1' ' A' ' 2' ' ' ILE . 0.2 OUTLIER -137.83 61.24 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.325 . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.13 -179.28 3.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 108.035 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.32 -40.52 0.92 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -110.1 140.45 44.15 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.87 -102.37 0.24 Allowed Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.465 1.103 . . . . 0.0 110.996 179.234 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -90.16 41.23 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.588 0.817 . . . . 0.0 109.254 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -107.17 -65.56 1.09 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.484 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 3.6 mm -151.41 81.47 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -96.71 28.04 3.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 108.281 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.22 136.52 4.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.444 1.09 . . . . 0.0 110.428 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.06 89.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 110.443 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.911 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.059 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -165.09 118.87 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.155 . . . . 0.0 109.27 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.1 m-90 -95.22 165.13 12.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 108.032 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.05 -68.87 0.31 Allowed Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.501 1.126 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -73.22 152.33 41.1 Favored 'General case' 0 C--N 1.324 -0.529 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.502 ' OD ' ' C ' ' A' ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.04 70.61 2.86 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 110.959 179.305 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -74.91 58.6 0.85 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 0.783 . . . . 0.0 109.362 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -165.29 -43.02 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 6.2 mm -149.88 105.54 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 8.5 m -93.93 27.85 2.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.447 ' O ' ' CG2' ' A' ' 12' ' ' THR . 0.7 OUTLIER -163.75 116.35 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 -179.916 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 m -165.13 101.07 0.75 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.362 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.282 -179.969 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.077 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.49 ' CD1' ' O ' ' A' ' 2' ' ' ILE . 2.7 pp -135.33 49.22 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.461 1.101 . . . . 0.0 109.268 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 20.3 t90 -146.96 130.37 16.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 107.964 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.61 -58.02 2.52 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.483 1.114 . . . . 0.0 111.083 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -119.13 167.13 12.1 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 108.252 -1.018 . . . . 0.0 108.252 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -105.9 71.94 0.22 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.494 1.122 . . . . 0.0 110.945 179.237 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.6 pttp -78.55 63.97 3.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 0.755 . . . . 0.0 109.299 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.2 tp -165.02 -43.57 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.568 1.168 . . . . 0.0 109.34 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 5.3 mm -150.93 92.74 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.265 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -100.66 29.22 4.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 108.288 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.502 ' O ' ' CG2' ' A' ' 13' ' ' THR . 0.7 OUTLIER -165.16 155.41 13.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 -179.953 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.502 ' CG2' ' O ' ' A' ' 12' ' ' THR . 1.0 OUTLIER -162.73 -81.66 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 110.377 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.419 1.075 . . . . 0.0 109.226 -179.967 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.487 ' CD1' ' C ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -165.13 134.62 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.248 . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 44.7 t-105 -161.87 175.75 11.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 107.948 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 144.27 90.49 0.12 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.475 1.109 . . . . 0.0 110.998 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -125.69 163.56 22.53 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.325 -0.991 . . . . 0.0 108.325 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -113.66 83.73 0.34 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.499 1.124 . . . . 0.0 111.022 179.226 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.406 ' O ' ' NZ ' ' A' ' 8' ' ' LYS . 0.0 OUTLIER -68.7 66.68 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.578 0.811 . . . . 0.0 109.301 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' GLY . 5.2 tp -165.05 -43.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.495 ' CG2' ' O ' ' A' ' 12' ' ' THR . 7.2 mm -151.03 104.12 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -100.25 30.42 3.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 108.265 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.495 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -160.88 165.25 30.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.424 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 23.9 m -157.45 -78.22 0.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 0.0 110.469 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.938 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 pp -129.04 101.8 7.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 3.8 t90 -125.84 179.44 5.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 107.972 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.86 100.2 1.1 Allowed Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.523 1.139 . . . . 0.0 110.912 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 34.1 m -67.74 158.04 33.29 Favored 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.434 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . 159.82 103.83 0.19 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 179.182 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.0 66.6 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.42 0.718 . . . . 0.0 109.272 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' N ' ' O ' ' A' ' 7' ' ' GLY . 8.3 tp -153.6 -46.3 0.09 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.588 1.18 . . . . 0.0 109.252 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.497 ' CG2' ' O ' ' A' ' 12' ' ' THR . 7.2 mm -151.29 104.65 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.184 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -100.48 30.66 3.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 108.249 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.497 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -160.11 160.24 32.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.435 1.084 . . . . 0.0 110.41 179.926 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.11 107.66 0.83 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.369 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 109.327 179.992 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.045 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 pp -137.5 50.12 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.205 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -163.22 165.19 24.65 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 179.904 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.79 -102.7 1.95 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 78.8 m -91.18 119.91 31.67 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.17 -102.74 0.25 Allowed Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.582 1.176 . . . . 0.0 110.952 179.196 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.57 40.23 1.01 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 0.773 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -108.44 -68.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.495 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 3.2 tp -166.06 110.31 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -97.44 28.3 3.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.57 1.169 . . . . 0.0 108.295 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.512 ' O ' ' CG2' ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.11 164.45 20.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.423 -179.96 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.512 ' CG2' ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.14 -79.86 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 110.423 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.274 -179.985 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.088 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -165.12 140.56 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.424 ' CE3' ' HA ' ' A' ' 3' ' ' TRP . 4.2 m95 -66.14 118.37 9.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.57 1.168 . . . . 0.0 108.083 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.32 -79.31 0.04 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.498 1.124 . . . . 0.0 110.982 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 57.6 m -123.93 125.44 44.62 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.349 -0.982 . . . . 0.0 108.349 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -92.52 72.8 1.47 Allowed Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.507 1.129 . . . . 0.0 110.993 179.25 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.0 mmtm -77.48 58.0 1.65 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 0.745 . . . . 0.0 109.247 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.6 tp -165.37 -43.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.506 ' CG2' ' O ' ' A' ' 12' ' ' THR . 6.6 mm -149.01 104.67 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.4 m -94.27 28.07 2.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 108.324 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.506 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.5 OUTLIER -149.99 170.27 19.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.417 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.503 ' CG2' ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.42 -83.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.113 . . . . 0.0 110.47 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.995 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.061 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.478 ' CD1' ' C ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -165.18 136.04 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.9 p90 -140.51 147.77 40.04 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.514 1.134 . . . . 0.0 107.952 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.73 -54.67 0.06 OUTLIER Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.5 1.125 . . . . 0.0 110.98 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.2 m -112.23 178.49 4.29 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.38 -0.97 . . . . 0.0 108.38 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.406 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . 176.98 119.13 0.57 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.477 1.111 . . . . 0.0 111.013 179.268 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -69.1 63.82 0.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.406 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.1 OUTLIER -132.75 -45.07 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.102 . . . . 0.0 109.273 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.473 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 2.2 tp -165.12 114.18 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 54.6 m -92.96 25.37 3.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 108.335 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.13 145.17 7.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 110.44 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 m -165.13 110.65 0.92 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 110.408 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.583 1.177 . . . . 0.0 109.302 179.97 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.406 ' N ' HD12 ' A' ' 2' ' ' ILE . 0.2 OUTLIER -129.75 51.12 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.289 . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 14.3 m0 -91.01 100.95 13.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 107.988 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -161.92 -101.89 0.17 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.574 1.172 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.653 ' H ' ' NZ ' ' A' ' 8' ' ' LYS . 37.6 m -112.8 163.52 14.5 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.226 -1.028 . . . . 0.0 108.226 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -155.9 106.13 0.29 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.593 1.183 . . . . 0.0 110.952 179.302 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.653 ' NZ ' ' H ' ' A' ' 5' ' ' CYS . 0.4 OUTLIER -70.02 60.96 0.18 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.548 0.793 . . . . 0.0 109.306 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.412 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.1 OUTLIER -130.78 -45.18 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.242 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.475 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 2.2 tp -165.21 113.8 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.336 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.41 ' O ' ' CG2' ' A' ' 12' ' ' THR . 0.5 OUTLIER -93.51 26.42 3.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 108.365 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.41 ' CG2' ' O ' ' A' ' 11' ' ' CYS . 76.7 p -153.57 143.24 21.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 110.35 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.4 ' OG1' ' O ' ' A' ' 12' ' ' THR . 96.4 m -157.73 95.08 1.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 110.437 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.986 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.075 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 pp -133.84 45.49 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.397 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -119.8 37.41 4.21 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 108.049 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 173.08 -84.01 0.08 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.486 1.116 . . . . 0.0 111.038 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -164.07 137.33 5.27 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.476 ' OD ' ' C ' ' A' ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -73.82 68.87 1.57 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.393 1.058 . . . . 0.0 110.971 179.28 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.7 mttt -70.05 60.52 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.448 0.734 . . . . 0.0 109.281 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.447 ' N ' ' O ' ' A' ' 7' ' ' GLY . 23.4 tp -165.54 -42.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 2.1 tp -162.95 112.76 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.346 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 59.1 m -93.02 25.35 3.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 108.344 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.2 147.59 7.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.367 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.15 106.55 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 110.416 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.598 1.187 . . . . 0.0 109.24 -179.934 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 pp -135.11 45.8 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.1 . . . . 0.0 109.282 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 32.4 t90 -164.69 159.02 18.38 Favored 'General case' 0 C--N 1.324 -0.511 0 N-CA-C 107.937 -1.135 . . . . 0.0 107.937 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -138.58 -86.18 0.15 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.475 1.109 . . . . 0.0 111.028 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.4 m -161.85 176.89 10.37 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.462 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . 176.43 119.06 0.56 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.549 1.156 . . . . 0.0 111.02 179.347 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.5 mmtt -68.66 66.26 0.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 0.779 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.2 OUTLIER -136.13 -45.34 0.64 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 179.941 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.473 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 2.2 tp -165.08 114.25 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.44 1.087 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 55.4 m -93.18 25.46 3.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 108.252 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.409 ' O ' ' OG1' ' A' ' 13' ' ' THR . 0.7 OUTLIER -165.11 159.98 18.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.491 1.119 . . . . 0.0 110.401 179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.409 ' OG1' ' O ' ' A' ' 12' ' ' THR . 23.8 m -157.41 -78.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.398 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.331 179.953 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . 0.494 ' H1 ' ' CH2' ' A' ' 3' ' ' TRP . . . . . . . . 0 C--O 1.231 0.122 . . . . . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.542 ' O ' ' CG ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -165.17 106.8 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.259 . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.542 ' CG ' ' O ' ' A' ' 2' ' ' ILE . 8.8 m-90 -160.08 96.82 1.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 107.966 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -71.51 107.01 2.04 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.577 1.173 . . . . 0.0 111.027 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 21.4 m -155.57 138.65 15.51 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.64 70.93 2.7 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.44 1.087 . . . . 0.0 110.989 179.263 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.19 56.88 2.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 0.781 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 21.5 tp -165.75 -42.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.457 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 2.2 tp -165.05 114.92 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.566 1.166 . . . . 0.0 109.253 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.8 m -92.43 24.8 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 108.285 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.51 ' O ' ' CG2' ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.1 157.89 16.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.399 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.51 ' CG2' ' O ' ' A' ' 12' ' ' THR . 1.2 p -161.94 -85.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 110.387 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.561 1.163 . . . . 0.0 109.273 -179.996 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.064 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.472 ' CD1' ' O ' ' A' ' 2' ' ' ILE . 2.2 pp -127.51 105.15 13.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.528 ' O ' ' CG ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -63.25 110.14 1.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 108.012 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.86 -74.13 0.03 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.523 1.14 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.6 m -164.76 123.63 1.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -110.6 74.28 0.21 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.516 1.135 . . . . 0.0 110.994 179.255 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 22.9 tptt -95.9 51.84 1.28 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 0.799 . . . . 0.0 109.285 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.5 tp -166.12 -42.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.463 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 2.9 tp -165.63 112.94 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.577 1.173 . . . . 0.0 109.284 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -92.83 25.9 2.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 108.325 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.506 ' O ' ' CG2' ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.08 157.13 15.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.604 1.19 . . . . 0.0 110.43 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.506 ' CG2' ' O ' ' A' ' 12' ' ' THR . 1.0 OUTLIER -162.32 106.29 1.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 110.398 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.049 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -165.2 103.4 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -64.91 133.0 50.86 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 160.81 -68.15 0.25 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.524 1.14 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 25.9 t -148.34 139.3 23.13 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.484 ' O ' ' C ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.484 ' C ' ' O ' ' A' ' 6' ' ' B3S . . . 30.29 91.2 0.01 OUTLIER Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.424 1.078 . . . . 0.0 111.033 179.261 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.8 mmmp? -77.36 54.71 1.15 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.478 0.752 . . . . 0.0 109.286 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -167.16 -72.33 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.61 1.194 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.503 ' CG2' ' O ' ' A' ' 12' ' ' THR . 5.7 mm -151.8 105.28 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.944 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.2 m -93.61 28.65 2.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 108.29 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.517 ' O ' ' CG2' ' A' ' 13' ' ' THR . 0.5 OUTLIER -150.15 170.55 18.67 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 110.427 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.517 ' CG2' ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.44 -84.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.431 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 179.98 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.6 pp -130.72 102.94 7.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.23 120.82 40.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 108.032 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 83.35 -86.6 1.5 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.457 ' O ' ' N ' ' A' ' 7' ' ' GLY . 43.0 t -161.89 157.54 24.04 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.403 ' O ' ' SG ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 5' ' ' CYS . . . -65.49 -120.03 0.01 OUTLIER Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.52 1.138 . . . . 0.0 110.998 179.199 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.76 58.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 0.804 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -150.98 -68.49 0.18 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.549 1.156 . . . . 0.0 109.252 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.419 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 3.8 mm -151.21 87.95 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 2.5 t -94.45 25.79 3.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 108.354 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.13 148.86 8.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 110.35 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.11 109.55 0.89 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.432 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.048 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -135.15 54.35 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.438 1.086 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 4.6 m95 -95.08 36.97 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.036 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.41 63.61 3.49 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 14.8 p -159.96 -177.16 6.12 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.375 -0.972 . . . . 0.0 108.375 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -115.55 84.38 0.36 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 179.24 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.68 57.96 0.59 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.778 . . . . 0.0 109.225 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -165.74 -50.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.242 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 5.0 mm -151.88 108.06 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 60.4 m -86.08 48.33 1.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 108.34 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.412 ' CG2' ' N ' ' A' ' 13' ' ' THR . 0.4 OUTLIER -165.05 176.39 8.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.46 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.412 ' N ' ' CG2' ' A' ' 12' ' ' THR . 23.7 m -157.38 -78.23 0.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.51 1.131 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.333 179.974 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.051 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.42 ' N ' HD12 ' A' ' 2' ' ' ILE . 0.1 OUTLIER -139.94 44.88 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.378 . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -162.51 37.43 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.94 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 5' ' ' CYS . . . -144.94 117.42 1.01 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.489 1.118 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.411 ' C ' ' O ' ' A' ' 4' ' ' GLY . 0.6 OUTLIER -40.59 104.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.442 ' N ' ' N ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.442 ' N ' ' N ' ' A' ' 6' ' ' B3S . . . -128.82 90.69 0.32 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.506 1.129 . . . . 0.0 111.042 179.198 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.6 mttt -76.32 68.66 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 tp -153.93 -45.44 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 6.1 mm -144.9 94.39 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 0.0 109.365 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 27.3 t -102.16 29.0 5.37 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 108.223 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.17 155.75 13.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.395 179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.9 m -163.44 94.92 0.81 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.389 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.255 -179.938 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.102 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.533 ' N ' ' CD1' ' A' ' 2' ' ' ILE . 0.2 OUTLIER -136.24 48.29 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.429 ' HA ' ' CE3' ' A' ' 3' ' ' TRP . 3.7 m95 -64.16 158.31 23.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.122 . . . . 0.0 108.019 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -64.13 -16.59 60.17 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -110.43 138.22 47.1 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-O 122.206 1.003 . . . . 0.0 108.32 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -72.77 66.29 1.4 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.464 1.103 . . . . 0.0 111.037 179.269 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.04 58.29 0.16 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 0.794 . . . . 0.0 109.289 -179.909 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.598 ' C ' ' CD2' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -165.86 -51.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.323 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.457 ' HB ' ' CD1' ' A' ' 9' ' ' LEU . 0.6 OUTLIER -155.1 108.35 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 109.236 179.982 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 42.4 m -87.91 47.17 1.46 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 108.282 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.495 ' O ' ' CG2' ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.14 168.78 16.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.329 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.495 ' CG2' ' O ' ' A' ' 12' ' ' THR . 1.4 p -161.31 79.64 0.59 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.372 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.974 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.066 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.408 ' N ' ' CD1' ' A' ' 2' ' ' ILE . 0.2 OUTLIER -129.41 46.55 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -164.37 162.68 22.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 108.026 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.51 100.52 0.01 OUTLIER Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.479 1.112 . . . . 0.0 111.011 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -112.45 177.47 4.63 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 59.53 108.1 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.453 1.096 . . . . 0.0 111.0 179.285 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.3 pttp -76.72 56.56 1.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 0.77 . . . . 0.0 109.331 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.6 tt -165.4 -42.67 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.368 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.507 ' CG2' ' O ' ' A' ' 12' ' ' THR . 5.7 mm -146.55 102.36 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.02 30.69 1.81 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 108.267 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.507 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -154.03 167.96 28.06 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 110.391 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.07 88.49 0.45 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.38 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.991 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.114 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.481 ' N ' ' CD1' ' A' ' 2' ' ' ILE . 0.1 OUTLIER -141.96 109.68 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.247 . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.1 m-90 -89.28 112.74 23.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 108.0 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -144.97 -45.23 0.04 OUTLIER Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.48 1.113 . . . . 0.0 111.013 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 4.4 t -116.65 142.48 46.84 Favored 'General case' 0 C--N 1.324 -0.541 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.418 ' O ' ' O ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.418 ' O ' ' O ' ' A' ' 6' ' ' B3S . . . -58.29 -119.42 0.01 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.539 1.149 . . . . 0.0 110.949 179.311 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.59 48.07 1.02 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 0.738 . . . . 0.0 109.347 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.1 tp -138.13 -55.4 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.516 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 3.1 mm -153.02 81.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.411 ' SG ' ' O ' ' A' ' 6' ' ' B3S . 0.5 OUTLIER -91.66 24.74 2.96 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 108.263 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.5 ' O ' ' CG2' ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.12 157.06 15.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.406 -179.959 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.5 ' CG2' ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.03 98.23 1.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 110.369 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.966 . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.485 ' N ' ' CD1' ' A' ' 2' ' ' ILE . 0.1 OUTLIER -141.65 109.7 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.335 . . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.44 ' O ' ' N ' ' A' ' 5' ' ' CYS . 0.0 OUTLIER -139.72 118.62 12.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.028 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 52.86 -89.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.502 1.126 . . . . 0.0 111.034 -179.962 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.523 ' O ' ' N ' ' A' ' 7' ' ' GLY . 1.3 p -157.31 -160.46 0.95 Allowed 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.515 ' O ' ' SG ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.523 ' N ' ' O ' ' A' ' 5' ' ' CYS . . . -71.99 -119.41 0.06 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.546 1.154 . . . . 0.0 111.01 179.315 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 tptt -70.17 59.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 0.732 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.435 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.6 OUTLIER -153.57 -71.21 0.14 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 179.957 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.435 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 4.4 mm -151.74 84.95 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.578 1.174 . . . . 0.0 109.315 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.414 ' CB ' ' O ' ' A' ' 6' ' ' B3S . 1.2 t -98.83 28.13 4.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 108.24 -179.924 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.15 163.54 20.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 110.406 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.1 m -164.73 108.7 0.91 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.403 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 109.337 179.974 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.143 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -165.16 103.31 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.348 . . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 24.8 p90 -105.65 111.8 24.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 107.957 -179.94 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -108.72 -72.03 0.74 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 111.001 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -122.54 166.52 14.68 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 108.216 -1.031 . . . . 0.0 108.216 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.79 -119.54 1.08 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.544 1.153 . . . . 0.0 111.033 179.275 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.5 mmtt -120.11 38.51 3.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.588 0.817 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.43 -58.49 1.89 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 8.1 mm -152.22 106.17 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.2 m -125.57 44.06 2.91 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.481 1.113 . . . . 0.0 108.324 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.403 ' O ' ' OG1' ' A' ' 13' ' ' THR . 0.8 OUTLIER -165.24 159.89 17.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.434 -179.99 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.403 ' OG1' ' O ' ' A' ' 12' ' ' THR . 1.9 m -165.09 95.53 0.68 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.54 1.15 . . . . 0.0 110.362 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 179.984 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.076 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -165.15 109.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 . . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.47 ' CG ' ' N ' ' A' ' 4' ' ' GLY . 0.9 OUTLIER -163.35 163.94 24.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 107.994 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.47 ' N ' ' CG ' ' A' ' 3' ' ' TRP . . . 97.23 -98.54 2.14 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.545 1.153 . . . . 0.0 111.046 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.464 ' HB3' ' C ' ' A' ' 7' ' ' GLY . 0.5 OUTLIER -155.28 -162.59 1.37 Allowed 'General case' 0 C--N 1.324 -0.518 0 CA-C-O 122.186 0.993 . . . . 0.0 108.324 -179.99 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.525 ' O ' ' N ' ' A' ' 8' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.464 ' C ' ' HB3' ' A' ' 5' ' ' CYS . . . -63.81 64.92 0.05 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.558 1.161 . . . . 0.0 110.998 179.215 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' B3S . 7.9 tmtt? -72.02 64.38 0.52 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 0.759 . . . . 0.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 tp -165.06 -43.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.502 ' CG2' ' O ' ' A' ' 12' ' ' THR . 5.2 mm -148.95 99.92 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.356 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -94.65 27.58 2.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.461 1.101 . . . . 0.0 108.35 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.502 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.4 OUTLIER -157.71 -178.62 7.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.414 -179.948 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.482 ' N ' ' CG2' ' A' ' 12' ' ' THR . 24.1 m -157.41 -78.23 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.403 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.505 1.128 . . . . 0.0 109.347 179.973 . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.064 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.492 ' N ' ' CD1' ' A' ' 2' ' ' ILE . 0.2 OUTLIER -133.43 42.64 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.274 . . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.458 ' CD1' ' O ' ' A' ' 11' ' ' CYS . 2.0 m0 -144.48 38.21 1.25 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 108.071 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.43 101.29 0.01 OUTLIER Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -113.02 139.93 48.26 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.266 -1.013 . . . . 0.0 108.266 -179.965 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.61 -103.41 0.27 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.559 1.162 . . . . 0.0 110.944 179.241 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.14 39.89 0.98 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.327 -179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.564 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 1.1 tp -110.03 -56.01 2.38 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 109.31 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.568 ' O ' ' CD1' ' A' ' 10' ' ' ILE . 2.4 pp -167.06 115.58 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 109.285 -179.959 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.458 ' O ' ' CD1' ' A' ' 3' ' ' TRP . 9.4 m -115.35 37.6 3.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 108.242 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.403 ' O ' ' OG1' ' A' ' 13' ' ' THR . 0.8 OUTLIER -165.11 162.33 20.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.426 179.929 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.403 ' OG1' ' O ' ' A' ' 12' ' ' THR . 2.7 m -163.73 108.62 1.04 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.374 179.952 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 -179.99 . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.077 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.6 pp -123.99 105.68 15.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.511 ' O ' ' CG ' ' A' ' 3' ' ' TRP . 3.8 p90 -131.25 106.26 8.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 108.028 179.939 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -140.91 76.08 0.33 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.543 1.152 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -133.1 150.57 52.06 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.501 ' OD ' ' C ' ' A' ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -85.83 70.78 2.97 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 179.247 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt -68.82 66.54 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 0.733 . . . . 0.0 109.285 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.529 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -165.45 -40.85 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.559 1.162 . . . . 0.0 109.264 179.967 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.538 ' O ' ' CD1' ' A' ' 10' ' ' ILE . 2.3 pp -166.83 116.67 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.285 -179.966 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 39.4 m -92.91 23.67 4.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.587 1.179 . . . . 0.0 108.293 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.51 ' O ' ' CG2' ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.12 163.0 20.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.453 179.947 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.51 ' CG2' ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.14 -79.5 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.421 -179.99 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 0.0 109.36 179.945 . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.114 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.42 ' N ' HD12 ' A' ' 2' ' ' ILE . 0.1 OUTLIER -137.52 45.86 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 . . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 14.2 m95 -85.42 111.95 20.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 107.966 -179.954 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.404 ' C ' ' SG ' ' A' ' 11' ' ' CYS . . . -163.97 120.54 0.95 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 -179.957 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -127.04 153.02 46.49 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.347 -0.983 . . . . 0.0 108.347 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.671 ' O ' ' C ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.671 ' C ' ' O ' ' A' ' 6' ' ' B3S . . . -0.88 80.57 0.0 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.566 1.166 . . . . 0.0 111.052 179.265 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 6' ' ' B3S . 0.0 OUTLIER -79.12 55.06 1.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 0.791 . . . . 0.0 109.296 -179.948 . . . . . . . . 3 3 . 1 . 026 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.3 tp -166.54 -68.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.486 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 2.2 tp -165.78 112.93 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.26 179.952 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.404 ' SG ' ' C ' ' A' ' 4' ' ' GLY . 5.9 p -86.83 52.33 2.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.14 158.98 17.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.582 1.176 . . . . 0.0 110.372 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -165.16 109.59 0.88 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.394 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.254 -179.96 . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.103 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -165.11 140.78 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 . . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 31.2 m-90 -65.17 119.99 11.88 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 107.965 179.991 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -120.77 -64.53 0.25 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.472 1.108 . . . . 0.0 111.046 179.927 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.4 ' C ' ' SG ' ' A' ' 11' ' ' CYS . 12.2 t -108.9 143.41 38.16 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.259 -1.015 . . . . 0.0 108.259 179.972 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' B3S . . . . . 0.46 ' O ' ' C ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.46 ' C ' ' O ' ' A' ' 6' ' ' B3S . . . 32.58 92.52 0.01 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.537 1.148 . . . . 0.0 111.036 179.237 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.484 ' O ' ' CD2' ' A' ' 9' ' ' LEU . 0.5 OUTLIER -81.41 51.19 1.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 0.787 . . . . 0.0 109.252 -179.936 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.484 ' CD2' ' O ' ' A' ' 8' ' ' LYS . 0.2 OUTLIER -167.84 -51.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.566 1.167 . . . . 0.0 109.265 179.947 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.564 ' O ' ' CD1' ' A' ' 10' ' ' ILE . 1.1 pp -154.47 101.25 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.244 -179.94 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . 0.4 ' SG ' ' C ' ' A' ' 5' ' ' CYS . 0.5 OUTLIER -125.01 40.44 3.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.543 1.152 . . . . 0.0 108.277 179.999 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.405 ' O ' ' OG1' ' A' ' 13' ' ' THR . 0.7 OUTLIER -165.19 159.04 17.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.098 . . . . 0.0 110.386 179.986 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.405 ' OG1' ' O ' ' A' ' 12' ' ' THR . 19.8 m -160.03 101.36 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 110.387 179.971 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.995 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.072 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.739 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.2 OUTLIER -137.83 61.24 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.325 . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.13 -179.28 3.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 108.035 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.32 -40.52 0.92 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -110.1 140.45 44.15 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.87 -102.37 0.24 Allowed Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.465 1.103 . . . . 0.0 110.996 179.234 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -90.16 41.23 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.588 0.817 . . . . 0.0 109.254 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -107.17 -65.56 1.09 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.732 ' O ' HG22 ' A' ' 10' ' ' ILE . 3.6 mm -151.41 81.47 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -96.71 28.04 3.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 108.281 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.22 136.52 4.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.444 1.09 . . . . 0.0 110.428 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.06 89.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 110.443 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.911 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.059 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -165.09 118.87 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.155 . . . . 0.0 109.27 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.1 m-90 -95.22 165.13 12.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 108.032 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.05 -68.87 0.31 Allowed Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.501 1.126 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -73.22 152.33 41.1 Favored 'General case' 0 C--N 1.324 -0.529 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.502 ' OD ' ' C ' ' A' ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.04 70.61 2.86 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 110.959 179.305 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.486 ' O ' HD22 ' A' ' 9' ' ' LEU . 0.7 OUTLIER -74.91 58.6 0.85 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 0.783 . . . . 0.0 109.362 179.939 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.486 HD22 ' O ' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -165.29 -43.02 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.467 ' HA ' HD13 ' A' ' 10' ' ' ILE . 6.2 mm -149.88 105.54 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 8.5 m -93.93 27.85 2.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.447 ' O ' ' CG2' ' A' ' 12' ' ' THR . 0.7 OUTLIER -163.75 116.35 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 -179.916 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.419 ' OG1' HG21 ' A' ' 10' ' ' ILE . 1.2 m -165.13 101.07 0.75 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.362 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.282 -179.969 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ACE . . . . . 0.498 ' H1 ' ' HD3' ' A' ' 8' ' ' LYS . . . . . . . . 0 C--O 1.23 0.077 . . . . . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.884 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.7 pp -135.33 49.22 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.461 1.101 . . . . 0.0 109.268 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 20.3 t90 -146.96 130.37 16.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 107.964 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.61 -58.02 2.52 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.483 1.114 . . . . 0.0 111.083 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -119.13 167.13 12.1 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 108.252 -1.018 . . . . 0.0 108.252 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -105.9 71.94 0.22 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.494 1.122 . . . . 0.0 110.945 179.237 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.498 ' HD3' ' H1 ' ' A' ' 1' ' ' ACE . 1.6 pttp -78.55 63.97 3.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 0.755 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.2 tp -165.02 -43.57 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.568 1.168 . . . . 0.0 109.34 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.55 ' O ' HG22 ' A' ' 10' ' ' ILE . 5.3 mm -150.93 92.74 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -100.66 29.22 4.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 108.288 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.784 ' O ' HG23 ' A' ' 13' ' ' THR . 0.7 OUTLIER -165.16 155.41 13.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 -179.953 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.784 HG23 ' O ' ' A' ' 12' ' ' THR . 1.0 OUTLIER -162.73 -81.66 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 110.377 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.419 1.075 . . . . 0.0 109.226 -179.967 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.724 HD13 ' C ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -165.13 134.62 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.248 . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 44.7 t-105 -161.87 175.75 11.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 107.948 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 144.27 90.49 0.12 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.475 1.109 . . . . 0.0 110.998 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -125.69 163.56 22.53 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.325 -0.991 . . . . 0.0 108.325 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -113.66 83.73 0.34 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.499 1.124 . . . . 0.0 111.022 179.226 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.7 66.68 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.578 0.811 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' GLY . 5.2 tp -165.05 -43.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.504 ' HA ' HD13 ' A' ' 10' ' ' ILE . 7.2 mm -151.03 104.12 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -100.25 30.42 3.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 108.265 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.495 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -160.88 165.25 30.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.424 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 23.9 m -157.45 -78.22 0.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 0.0 110.469 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.938 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 pp -129.04 101.8 7.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 3.8 t90 -125.84 179.44 5.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 107.972 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.86 100.2 1.1 Allowed Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.523 1.139 . . . . 0.0 110.912 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 34.1 m -67.74 158.04 33.29 Favored 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.434 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . 159.82 103.83 0.19 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 179.182 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.0 66.6 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.42 0.718 . . . . 0.0 109.272 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' N ' ' O ' ' A' ' 7' ' ' GLY . 8.3 tp -153.6 -46.3 0.09 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.588 1.18 . . . . 0.0 109.252 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.503 HD13 ' HA ' ' A' ' 10' ' ' ILE . 7.2 mm -151.29 104.65 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.184 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -100.48 30.66 3.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 108.249 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.497 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -160.11 160.24 32.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.435 1.084 . . . . 0.0 110.41 179.926 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.11 107.66 0.83 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.369 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 109.327 179.992 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.045 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.685 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.3 pp -137.5 50.12 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.205 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -163.22 165.19 24.65 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 179.904 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.79 -102.7 1.95 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 78.8 m -91.18 119.91 31.67 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.17 -102.74 0.25 Allowed Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.582 1.176 . . . . 0.0 110.952 179.196 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.57 40.23 1.01 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 0.773 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -108.44 -68.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.495 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 3.2 tp -166.06 110.31 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -97.44 28.3 3.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.57 1.169 . . . . 0.0 108.295 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.779 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.11 164.45 20.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.423 -179.96 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.779 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.14 -79.86 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 110.423 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.274 -179.985 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.088 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -165.12 140.56 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.45 ' HA ' ' CE3' ' A' ' 3' ' ' TRP . 4.2 m95 -66.14 118.37 9.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.57 1.168 . . . . 0.0 108.083 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.32 -79.31 0.04 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.498 1.124 . . . . 0.0 110.982 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 57.6 m -123.93 125.44 44.62 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.349 -0.982 . . . . 0.0 108.349 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -92.52 72.8 1.47 Allowed Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.507 1.129 . . . . 0.0 110.993 179.25 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.0 mmtm -77.48 58.0 1.65 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 0.745 . . . . 0.0 109.247 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.6 tp -165.37 -43.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.506 ' CG2' ' O ' ' A' ' 12' ' ' THR . 6.6 mm -149.01 104.67 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.4 m -94.27 28.07 2.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 108.324 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.78 ' O ' HG23 ' A' ' 13' ' ' THR . 0.5 OUTLIER -149.99 170.27 19.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.417 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.78 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.42 -83.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.113 . . . . 0.0 110.47 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.995 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.061 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.722 HD13 ' C ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -165.18 136.04 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 . . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.9 p90 -140.51 147.77 40.04 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.514 1.134 . . . . 0.0 107.952 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.73 -54.67 0.06 OUTLIER Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.5 1.125 . . . . 0.0 110.98 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.2 m -112.23 178.49 4.29 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.38 -0.97 . . . . 0.0 108.38 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.406 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . 176.98 119.13 0.57 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.477 1.111 . . . . 0.0 111.013 179.268 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -69.1 63.82 0.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.406 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.1 OUTLIER -132.75 -45.07 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.102 . . . . 0.0 109.273 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.5 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.12 114.18 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 54.6 m -92.96 25.37 3.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 108.335 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.13 145.17 7.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 110.44 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 m -165.13 110.65 0.92 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 110.408 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.583 1.177 . . . . 0.0 109.302 179.97 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -129.75 51.12 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 14.3 m0 -91.01 100.95 13.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 107.988 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -161.92 -101.89 0.17 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.574 1.172 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.668 ' H ' ' NZ ' ' A' ' 8' ' ' LYS . 37.6 m -112.8 163.52 14.5 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.226 -1.028 . . . . 0.0 108.226 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -155.9 106.13 0.29 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.593 1.183 . . . . 0.0 110.952 179.302 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.668 ' NZ ' ' H ' ' A' ' 5' ' ' CYS . 0.4 OUTLIER -70.02 60.96 0.18 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.548 0.793 . . . . 0.0 109.306 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.412 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.1 OUTLIER -130.78 -45.18 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.242 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.488 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.21 113.8 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.336 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.465 ' C ' HG23 ' A' ' 12' ' ' THR . 0.5 OUTLIER -93.51 26.42 3.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 108.365 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.465 HG23 ' C ' ' A' ' 11' ' ' CYS . 76.7 p -153.57 143.24 21.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 110.35 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.4 ' OG1' ' O ' ' A' ' 12' ' ' THR . 96.4 m -157.73 95.08 1.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 110.437 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.986 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.075 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.723 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.3 pp -133.84 45.49 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.397 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -119.8 37.41 4.21 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 108.049 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 173.08 -84.01 0.08 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.486 1.116 . . . . 0.0 111.038 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -164.07 137.33 5.27 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.476 ' OD ' ' C ' ' A' ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -73.82 68.87 1.57 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.393 1.058 . . . . 0.0 110.971 179.28 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.7 mttt -70.05 60.52 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.448 0.734 . . . . 0.0 109.281 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.447 ' N ' ' O ' ' A' ' 7' ' ' GLY . 23.4 tp -165.54 -42.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 2.1 tp -162.95 112.76 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.346 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 59.1 m -93.02 25.35 3.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 108.344 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.2 147.59 7.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.367 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.15 106.55 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 110.416 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.598 1.187 . . . . 0.0 109.24 -179.934 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.681 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.3 pp -135.11 45.8 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.1 . . . . 0.0 109.282 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 32.4 t90 -164.69 159.02 18.38 Favored 'General case' 0 C--N 1.324 -0.511 0 N-CA-C 107.937 -1.135 . . . . 0.0 107.937 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -138.58 -86.18 0.15 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.475 1.109 . . . . 0.0 111.028 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.4 m -161.85 176.89 10.37 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.462 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . 176.43 119.06 0.56 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.549 1.156 . . . . 0.0 111.02 179.347 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.5 mmtt -68.66 66.26 0.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 0.779 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.2 OUTLIER -136.13 -45.34 0.64 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 179.941 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.5 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.08 114.25 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.44 1.087 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 55.4 m -93.18 25.46 3.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 108.252 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.11 159.98 18.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.491 1.119 . . . . 0.0 110.401 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 23.8 m -157.41 -78.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.398 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.331 179.953 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ACE . . . . . 0.576 ' H1 ' ' CZ3' ' A' ' 3' ' ' TRP . . . . . . . . 0 C--O 1.231 0.122 . . . . . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.542 ' O ' ' CG ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -165.17 106.8 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.259 . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.576 ' CZ3' ' H1 ' ' A' ' 1' ' ' ACE . 8.8 m-90 -160.08 96.82 1.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 107.966 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -71.51 107.01 2.04 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.577 1.173 . . . . 0.0 111.027 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 21.4 m -155.57 138.65 15.51 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.64 70.93 2.7 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.44 1.087 . . . . 0.0 110.989 179.263 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.19 56.88 2.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 0.781 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 21.5 tp -165.75 -42.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.499 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.05 114.92 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.566 1.166 . . . . 0.0 109.253 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.8 m -92.43 24.8 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 108.285 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.77 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.1 157.89 16.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.399 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.77 HG23 ' O ' ' A' ' 12' ' ' THR . 1.2 p -161.94 -85.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 110.387 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.561 1.163 . . . . 0.0 109.273 -179.996 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.064 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.733 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.2 pp -127.51 105.15 13.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.528 ' O ' ' CG ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -63.25 110.14 1.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 108.012 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.86 -74.13 0.03 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.523 1.14 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.6 m -164.76 123.63 1.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -110.6 74.28 0.21 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.516 1.135 . . . . 0.0 110.994 179.255 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 22.9 tptt -95.9 51.84 1.28 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 0.799 . . . . 0.0 109.285 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.5 tp -166.12 -42.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.506 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.9 tp -165.63 112.94 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.577 1.173 . . . . 0.0 109.284 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -92.83 25.9 2.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 108.325 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.778 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.08 157.13 15.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.604 1.19 . . . . 0.0 110.43 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.778 HG23 ' O ' ' A' ' 12' ' ' THR . 1.0 OUTLIER -162.32 106.29 1.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 110.398 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.049 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -165.2 103.4 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -64.91 133.0 50.86 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.942 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 160.81 -68.15 0.25 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.524 1.14 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 25.9 t -148.34 139.3 23.13 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.484 ' O ' ' C ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.484 ' C ' ' O ' ' A' ' 6' ' ' B3S . . . 30.29 91.2 0.01 OUTLIER Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.424 1.078 . . . . 0.0 111.033 179.261 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.8 mmmp? -77.36 54.71 1.15 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.478 0.752 . . . . 0.0 109.286 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -167.16 -72.33 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.61 1.194 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.503 ' CG2' ' O ' ' A' ' 12' ' ' THR . 5.7 mm -151.8 105.28 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.2 m -93.61 28.65 2.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 108.29 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.79 ' O ' HG23 ' A' ' 13' ' ' THR . 0.5 OUTLIER -150.15 170.55 18.67 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 110.427 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.79 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.44 -84.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.431 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 179.98 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.6 pp -130.72 102.94 7.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.23 120.82 40.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 108.032 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 83.35 -86.6 1.5 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.457 ' O ' ' N ' ' A' ' 7' ' ' GLY . 43.0 t -161.89 157.54 24.04 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.403 ' O ' ' SG ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 5' ' ' CYS . . . -65.49 -120.03 0.01 OUTLIER Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.52 1.138 . . . . 0.0 110.998 179.199 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.76 58.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 0.804 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -150.98 -68.49 0.18 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.549 1.156 . . . . 0.0 109.252 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.63 ' O ' HG22 ' A' ' 10' ' ' ILE . 3.8 mm -151.21 87.95 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 2.5 t -94.45 25.79 3.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 108.354 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.53 ' O ' HG23 ' A' ' 10' ' ' ILE . 0.7 OUTLIER -165.13 148.86 8.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 110.35 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.11 109.55 0.89 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.432 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.048 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.53 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.2 OUTLIER -135.15 54.35 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.438 1.086 . . . . 0.0 109.316 . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 4.6 m95 -95.08 36.97 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.036 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.41 63.61 3.49 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 14.8 p -159.96 -177.16 6.12 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.375 -0.972 . . . . 0.0 108.375 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -115.55 84.38 0.36 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 179.24 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.68 57.96 0.59 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.778 . . . . 0.0 109.225 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -165.74 -50.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.242 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.435 ' HA ' HD13 ' A' ' 10' ' ' ILE . 5.0 mm -151.88 108.06 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 60.4 m -86.08 48.33 1.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 108.34 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.571 HG23 ' N ' ' A' ' 13' ' ' THR . 0.4 OUTLIER -165.05 176.39 8.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.46 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.571 ' N ' HG23 ' A' ' 12' ' ' THR . 23.7 m -157.38 -78.23 0.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.51 1.131 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.333 179.974 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.051 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.432 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.1 OUTLIER -139.94 44.88 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.378 . . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -162.51 37.43 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.94 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 5' ' ' CYS . . . -144.94 117.42 1.01 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.489 1.118 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.411 ' C ' ' O ' ' A' ' 4' ' ' GLY . 0.6 OUTLIER -40.59 104.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.442 ' N ' ' N ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.442 ' N ' ' N ' ' A' ' 6' ' ' B3S . . . -128.82 90.69 0.32 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.506 1.129 . . . . 0.0 111.042 179.198 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.6 mttt -76.32 68.66 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 tp -153.93 -45.44 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.506 ' O ' HG22 ' A' ' 10' ' ' ILE . 6.1 mm -144.9 94.39 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 0.0 109.365 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 27.3 t -102.16 29.0 5.37 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 108.223 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.45 ' O ' HG23 ' A' ' 10' ' ' ILE . 0.7 OUTLIER -165.17 155.75 13.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.395 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.9 m -163.44 94.92 0.81 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.389 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.255 -179.938 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.102 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.771 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.2 OUTLIER -136.24 48.29 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.458 ' HA ' ' CE3' ' A' ' 3' ' ' TRP . 3.7 m95 -64.16 158.31 23.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.122 . . . . 0.0 108.019 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -64.13 -16.59 60.17 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -110.43 138.22 47.1 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-O 122.206 1.003 . . . . 0.0 108.32 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -72.77 66.29 1.4 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.464 1.103 . . . . 0.0 111.037 179.269 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.04 58.29 0.16 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 0.794 . . . . 0.0 109.289 -179.909 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.935 HD22 ' O ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -165.86 -51.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.323 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.754 ' HB ' HD13 ' A' ' 9' ' ' LEU . 0.6 OUTLIER -155.1 108.35 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 109.236 179.982 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 42.4 m -87.91 47.17 1.46 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 108.282 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.744 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.14 168.78 16.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.329 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.744 HG23 ' O ' ' A' ' 12' ' ' THR . 1.4 p -161.31 79.64 0.59 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.372 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.974 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.066 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.76 HD13 ' H ' ' A' ' 2' ' ' ILE . 0.2 OUTLIER -129.41 46.55 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -164.37 162.68 22.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 108.026 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.51 100.52 0.01 OUTLIER Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.479 1.112 . . . . 0.0 111.011 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -112.45 177.47 4.63 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 59.53 108.1 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.453 1.096 . . . . 0.0 111.0 179.285 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.3 pttp -76.72 56.56 1.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 0.77 . . . . 0.0 109.331 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.802 HD23 HG12 ' A' ' 10' ' ' ILE . 8.6 tt -165.4 -42.67 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.368 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.802 HG12 HD23 ' A' ' 9' ' ' LEU . 5.7 mm -146.55 102.36 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.02 30.69 1.81 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 108.267 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.507 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -154.03 167.96 28.06 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 110.391 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.07 88.49 0.45 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.38 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.991 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.114 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.708 HD13 ' H ' ' A' ' 2' ' ' ILE . 0.1 OUTLIER -141.96 109.68 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.247 . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.1 m-90 -89.28 112.74 23.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 108.0 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -144.97 -45.23 0.04 OUTLIER Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.48 1.113 . . . . 0.0 111.013 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 4.4 t -116.65 142.48 46.84 Favored 'General case' 0 C--N 1.324 -0.541 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.418 ' O ' ' O ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.418 ' O ' ' O ' ' A' ' 6' ' ' B3S . . . -58.29 -119.42 0.01 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.539 1.149 . . . . 0.0 110.949 179.311 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.59 48.07 1.02 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 0.738 . . . . 0.0 109.347 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.485 HD12 ' HA ' ' A' ' 9' ' ' LEU . 1.1 tp -138.13 -55.4 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.728 ' O ' HG22 ' A' ' 10' ' ' ILE . 3.1 mm -153.02 81.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.411 ' SG ' ' O ' ' A' ' 6' ' ' B3S . 0.5 OUTLIER -91.66 24.74 2.96 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 108.263 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.759 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.12 157.06 15.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.406 -179.959 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.03 98.23 1.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 110.369 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.966 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.701 HD13 ' H ' ' A' ' 2' ' ' ILE . 0.1 OUTLIER -141.65 109.7 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.335 . . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.44 ' O ' ' N ' ' A' ' 5' ' ' CYS . 0.0 OUTLIER -139.72 118.62 12.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.028 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 52.86 -89.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.502 1.126 . . . . 0.0 111.034 -179.962 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.523 ' O ' ' N ' ' A' ' 7' ' ' GLY . 1.3 p -157.31 -160.46 0.95 Allowed 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.515 ' O ' ' SG ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.523 ' N ' ' O ' ' A' ' 5' ' ' CYS . . . -71.99 -119.41 0.06 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.546 1.154 . . . . 0.0 111.01 179.315 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 tptt -70.17 59.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 0.732 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.435 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.6 OUTLIER -153.57 -71.21 0.14 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 179.957 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.659 ' O ' HG22 ' A' ' 10' ' ' ILE . 4.4 mm -151.74 84.95 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.578 1.174 . . . . 0.0 109.315 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.414 ' CB ' ' O ' ' A' ' 6' ' ' B3S . 1.2 t -98.83 28.13 4.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 108.24 -179.924 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.15 163.54 20.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 110.406 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.1 m -164.73 108.7 0.91 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.403 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 109.337 179.974 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.143 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -165.16 103.31 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.348 . . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 24.8 p90 -105.65 111.8 24.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 107.957 -179.94 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -108.72 -72.03 0.74 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 111.001 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -122.54 166.52 14.68 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 108.216 -1.031 . . . . 0.0 108.216 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.79 -119.54 1.08 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.544 1.153 . . . . 0.0 111.033 179.275 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.5 mmtt -120.11 38.51 3.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.588 0.817 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.476 ' HA ' HD13 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -105.43 -58.49 1.89 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.404 HD13 ' HA ' ' A' ' 10' ' ' ILE . 8.1 mm -152.22 106.17 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 179.978 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.2 m -125.57 44.06 2.91 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.481 1.113 . . . . 0.0 108.324 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -165.24 159.89 17.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.434 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.9 m -165.09 95.53 0.68 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.54 1.15 . . . . 0.0 110.362 -179.966 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 179.984 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.076 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -165.15 109.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 . . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.47 ' CG ' ' N ' ' A' ' 4' ' ' GLY . 0.9 OUTLIER -163.35 163.94 24.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 107.994 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.47 ' N ' ' CG ' ' A' ' 3' ' ' TRP . . . 97.23 -98.54 2.14 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.545 1.153 . . . . 0.0 111.046 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.465 ' HB3' ' C ' ' A' ' 7' ' ' GLY . 0.5 OUTLIER -155.28 -162.59 1.37 Allowed 'General case' 0 C--N 1.324 -0.518 0 CA-C-O 122.186 0.993 . . . . 0.0 108.324 -179.99 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.525 ' O ' ' N ' ' A' ' 8' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.465 ' C ' ' HB3' ' A' ' 5' ' ' CYS . . . -63.81 64.92 0.05 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.558 1.161 . . . . 0.0 110.998 179.215 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' B3S . 7.9 tmtt? -72.02 64.38 0.52 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 0.759 . . . . 0.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 tp -165.06 -43.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.502 ' CG2' ' O ' ' A' ' 12' ' ' THR . 5.2 mm -148.95 99.92 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.356 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -94.65 27.58 2.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.461 1.101 . . . . 0.0 108.35 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.647 HG23 ' N ' ' A' ' 13' ' ' THR . 0.4 OUTLIER -157.71 -178.62 7.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.414 -179.948 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.647 ' N ' HG23 ' A' ' 12' ' ' THR . 24.1 m -157.41 -78.23 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.403 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.505 1.128 . . . . 0.0 109.347 179.973 . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.064 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.743 HD13 ' H ' ' A' ' 2' ' ' ILE . 0.2 OUTLIER -133.43 42.64 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.274 . . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.458 ' CD1' ' O ' ' A' ' 11' ' ' CYS . 2.0 m0 -144.48 38.21 1.25 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 108.071 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.43 101.29 0.01 OUTLIER Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -113.02 139.93 48.26 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.266 -1.013 . . . . 0.0 108.266 -179.965 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.61 -103.41 0.27 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.559 1.162 . . . . 0.0 110.944 179.241 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.14 39.89 0.98 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.327 -179.975 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.931 ' O ' HG23 ' A' ' 10' ' ' ILE . 1.1 tp -110.03 -56.01 2.38 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 109.31 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 1.003 HD12 ' O ' ' A' ' 10' ' ' ILE . 2.4 pp -167.06 115.58 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 109.285 -179.959 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.458 ' O ' ' CD1' ' A' ' 3' ' ' TRP . 9.4 m -115.35 37.6 3.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 108.242 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -165.11 162.33 20.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.426 179.929 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.7 m -163.73 108.62 1.04 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.374 179.952 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 -179.99 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.077 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.427 HD12 ' O ' ' A' ' 2' ' ' ILE . 1.6 pp -123.99 105.68 15.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 109.305 . . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.511 ' O ' ' CG ' ' A' ' 3' ' ' TRP . 3.8 p90 -131.25 106.26 8.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 108.028 179.939 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -140.91 76.08 0.33 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.543 1.152 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -133.1 150.57 52.06 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.501 ' OD ' ' C ' ' A' ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -85.83 70.78 2.97 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 179.247 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt -68.82 66.54 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 0.733 . . . . 0.0 109.285 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.897 ' O ' HG23 ' A' ' 10' ' ' ILE . 0.6 OUTLIER -165.45 -40.85 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.559 1.162 . . . . 0.0 109.264 179.967 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.966 HD12 ' O ' ' A' ' 10' ' ' ILE . 2.3 pp -166.83 116.67 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.285 -179.966 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 39.4 m -92.91 23.67 4.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.587 1.179 . . . . 0.0 108.293 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.783 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.12 163.0 20.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.453 179.947 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.783 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.14 -79.5 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.421 -179.99 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 0.0 109.36 179.945 . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.114 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.416 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.1 OUTLIER -137.52 45.86 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 . . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 14.2 m95 -85.42 111.95 20.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 107.966 -179.954 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.404 ' C ' ' SG ' ' A' ' 11' ' ' CYS . . . -163.97 120.54 0.95 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 -179.957 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -127.04 153.02 46.49 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.347 -0.983 . . . . 0.0 108.347 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.671 ' O ' ' C ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.671 ' C ' ' O ' ' A' ' 6' ' ' B3S . . . -0.88 80.57 0.0 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.566 1.166 . . . . 0.0 111.052 179.265 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 6' ' ' B3S . 0.0 OUTLIER -79.12 55.06 1.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 0.791 . . . . 0.0 109.296 -179.948 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.3 tp -166.54 -68.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.493 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.78 112.93 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.26 179.952 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.404 ' SG ' ' C ' ' A' ' 4' ' ' GLY . 5.9 p -86.83 52.33 2.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.14 158.98 17.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.582 1.176 . . . . 0.0 110.372 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -165.16 109.59 0.88 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.394 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.254 -179.96 . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.103 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -165.11 140.78 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 . . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 31.2 m-90 -65.17 119.99 11.88 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 107.965 179.991 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -120.77 -64.53 0.25 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.472 1.108 . . . . 0.0 111.046 179.927 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.4 ' C ' ' SG ' ' A' ' 11' ' ' CYS . 12.2 t -108.9 143.41 38.16 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.259 -1.015 . . . . 0.0 108.259 179.972 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 6' ' ' B3S . . . . . 0.46 ' O ' ' C ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.46 ' C ' ' O ' ' A' ' 6' ' ' B3S . . . 32.58 92.52 0.01 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.537 1.148 . . . . 0.0 111.036 179.237 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.696 ' O ' HD22 ' A' ' 9' ' ' LEU . 0.5 OUTLIER -81.41 51.19 1.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 0.787 . . . . 0.0 109.252 -179.936 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.696 HD22 ' O ' ' A' ' 8' ' ' LYS . 0.2 OUTLIER -167.84 -51.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.566 1.167 . . . . 0.0 109.265 179.947 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.723 HD12 ' O ' ' A' ' 10' ' ' ILE . 1.1 pp -154.47 101.25 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.244 -179.94 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 11' ' ' CYS . . . . . 0.4 ' SG ' ' C ' ' A' ' 5' ' ' CYS . 0.5 OUTLIER -125.01 40.44 3.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.543 1.152 . . . . 0.0 108.277 179.999 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.19 159.04 17.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.098 . . . . 0.0 110.386 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 19.8 m -160.03 101.36 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 110.387 179.971 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.995 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.072 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.739 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.2 OUTLIER -137.83 61.24 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.325 . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.13 -179.28 3.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 108.035 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.32 -40.52 0.92 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.511 1.132 . . . . 0.0 110.997 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -110.1 140.45 44.15 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.87 -102.37 0.24 Allowed Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.465 1.103 . . . . 0.0 110.996 179.234 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -90.16 41.23 1.04 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.588 0.817 . . . . 0.0 109.254 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -107.17 -65.56 1.09 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.732 ' O ' HG22 ' A' ' 10' ' ' ILE . 3.6 mm -151.41 81.47 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -96.71 28.04 3.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 108.281 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.22 136.52 4.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.444 1.09 . . . . 0.0 110.428 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.06 89.27 0.47 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 110.443 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.911 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.059 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -165.09 118.87 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.155 . . . . 0.0 109.27 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.1 m-90 -95.22 165.13 12.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 108.032 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.05 -68.87 0.31 Allowed Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.501 1.126 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -73.22 152.33 41.1 Favored 'General case' 0 C--N 1.324 -0.529 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.502 ' OD ' ' C ' ' A' ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.04 70.61 2.86 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 110.959 179.305 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.486 ' O ' HD22 ' A' ' 9' ' ' LEU . 0.7 OUTLIER -74.91 58.6 0.85 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 0.783 . . . . 0.0 109.362 179.939 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.486 HD22 ' O ' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -165.29 -43.02 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 0.0 109.284 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.467 ' HA ' HD13 ' A' ' 10' ' ' ILE . 6.2 mm -149.88 105.54 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 8.5 m -93.93 27.85 2.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.447 ' O ' ' CG2' ' A' ' 12' ' ' THR . 0.7 OUTLIER -163.75 116.35 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 0.0 110.413 -179.916 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.419 ' OG1' HG21 ' A' ' 10' ' ' ILE . 1.2 m -165.13 101.07 0.75 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.362 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.282 -179.969 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . 0.498 ' H1 ' ' HD3' ' A' ' 8' ' ' LYS . . . . . . . . 0 C--O 1.23 0.077 . . . . . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.884 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.7 pp -135.33 49.22 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.461 1.101 . . . . 0.0 109.268 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 20.3 t90 -146.96 130.37 16.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 107.964 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.61 -58.02 2.52 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.483 1.114 . . . . 0.0 111.083 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -119.13 167.13 12.1 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 108.252 -1.018 . . . . 0.0 108.252 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -105.9 71.94 0.22 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.494 1.122 . . . . 0.0 110.945 179.237 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.498 ' HD3' ' H1 ' ' A' ' 1' ' ' ACE . 1.6 pttp -78.55 63.97 3.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.483 0.755 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.2 tp -165.02 -43.57 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.568 1.168 . . . . 0.0 109.34 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.55 ' O ' HG22 ' A' ' 10' ' ' ILE . 5.3 mm -150.93 92.74 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.265 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -100.66 29.22 4.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 108.288 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.784 ' O ' HG23 ' A' ' 13' ' ' THR . 0.7 OUTLIER -165.16 155.41 13.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 -179.953 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.784 HG23 ' O ' ' A' ' 12' ' ' THR . 1.0 OUTLIER -162.73 -81.66 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.115 . . . . 0.0 110.377 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.419 1.075 . . . . 0.0 109.226 -179.967 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.724 HD13 ' C ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -165.13 134.62 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.248 . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 44.7 t-105 -161.87 175.75 11.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 107.948 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 144.27 90.49 0.12 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.475 1.109 . . . . 0.0 110.998 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -125.69 163.56 22.53 Favored 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 108.325 -0.991 . . . . 0.0 108.325 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -113.66 83.73 0.34 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.499 1.124 . . . . 0.0 111.022 179.226 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.7 66.68 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.578 0.811 . . . . 0.0 109.301 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' GLY . 5.2 tp -165.05 -43.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.504 ' HA ' HD13 ' A' ' 10' ' ' ILE . 7.2 mm -151.03 104.12 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 109.343 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -100.25 30.42 3.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 1.134 . . . . 0.0 108.265 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.495 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -160.88 165.25 30.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.107 . . . . 0.0 110.424 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 23.9 m -157.45 -78.22 0.08 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 0.0 110.469 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.938 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.5 pp -129.04 101.8 7.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 3.8 t90 -125.84 179.44 5.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 107.972 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.86 100.2 1.1 Allowed Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.523 1.139 . . . . 0.0 110.912 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 34.1 m -67.74 158.04 33.29 Favored 'General case' 0 C--N 1.325 -0.489 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.434 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . 159.82 103.83 0.19 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 179.182 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.0 66.6 0.14 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.42 0.718 . . . . 0.0 109.272 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.434 ' N ' ' O ' ' A' ' 7' ' ' GLY . 8.3 tp -153.6 -46.3 0.09 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.588 1.18 . . . . 0.0 109.252 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.503 HD13 ' HA ' ' A' ' 10' ' ' ILE . 7.2 mm -151.29 104.65 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.184 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -100.48 30.66 3.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 108.249 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.497 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -160.11 160.24 32.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.435 1.084 . . . . 0.0 110.41 179.926 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.11 107.66 0.83 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.369 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 109.327 179.992 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.045 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.685 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.3 pp -137.5 50.12 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.205 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -163.22 165.19 24.65 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 179.904 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.79 -102.7 1.95 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 78.8 m -91.18 119.91 31.67 Favored 'General case' 0 C--N 1.324 -0.517 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.17 -102.74 0.25 Allowed Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.582 1.176 . . . . 0.0 110.952 179.196 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.57 40.23 1.01 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 0.773 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -108.44 -68.15 0.93 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.495 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 3.2 tp -166.06 110.31 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -97.44 28.3 3.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.57 1.169 . . . . 0.0 108.295 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.779 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.11 164.45 20.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.423 -179.96 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.779 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.14 -79.86 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 110.423 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.274 -179.985 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.088 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -165.12 140.56 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.45 ' HA ' ' CE3' ' A' ' 3' ' ' TRP . 4.2 m95 -66.14 118.37 9.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.57 1.168 . . . . 0.0 108.083 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.32 -79.31 0.04 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.498 1.124 . . . . 0.0 110.982 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 57.6 m -123.93 125.44 44.62 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.349 -0.982 . . . . 0.0 108.349 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -92.52 72.8 1.47 Allowed Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.507 1.129 . . . . 0.0 110.993 179.25 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.0 mmtm -77.48 58.0 1.65 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 0.745 . . . . 0.0 109.247 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.6 tp -165.37 -43.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.506 ' CG2' ' O ' ' A' ' 12' ' ' THR . 6.6 mm -149.01 104.67 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.4 m -94.27 28.07 2.66 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 108.324 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.78 ' O ' HG23 ' A' ' 13' ' ' THR . 0.5 OUTLIER -149.99 170.27 19.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 110.417 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.78 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.42 -83.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.48 1.113 . . . . 0.0 110.47 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.995 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.061 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.722 HD13 ' C ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -165.18 136.04 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 . . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 2.9 p90 -140.51 147.77 40.04 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.514 1.134 . . . . 0.0 107.952 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -135.73 -54.67 0.06 OUTLIER Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.5 1.125 . . . . 0.0 110.98 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.2 m -112.23 178.49 4.29 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.38 -0.97 . . . . 0.0 108.38 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.406 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . 176.98 119.13 0.57 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.477 1.111 . . . . 0.0 111.013 179.268 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -69.1 63.82 0.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 0.763 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.406 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.1 OUTLIER -132.75 -45.07 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.102 . . . . 0.0 109.273 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.5 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.12 114.18 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 54.6 m -92.96 25.37 3.23 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 108.335 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.13 145.17 7.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 110.44 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 m -165.13 110.65 0.92 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 110.408 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.583 1.177 . . . . 0.0 109.302 179.97 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -129.75 51.12 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 14.3 m0 -91.01 100.95 13.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 107.988 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -161.92 -101.89 0.17 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.574 1.172 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.668 ' H ' ' NZ ' ' A' ' 8' ' ' LYS . 37.6 m -112.8 163.52 14.5 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 108.226 -1.028 . . . . 0.0 108.226 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -155.9 106.13 0.29 Allowed Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.593 1.183 . . . . 0.0 110.952 179.302 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.668 ' NZ ' ' H ' ' A' ' 5' ' ' CYS . 0.4 OUTLIER -70.02 60.96 0.18 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.548 0.793 . . . . 0.0 109.306 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.412 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.1 OUTLIER -130.78 -45.18 1.06 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.242 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.488 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.21 113.8 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.336 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.465 ' C ' HG23 ' A' ' 12' ' ' THR . 0.5 OUTLIER -93.51 26.42 3.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 108.365 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.465 HG23 ' C ' ' A' ' 11' ' ' CYS . 76.7 p -153.57 143.24 21.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.136 . . . . 0.0 110.35 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.4 ' OG1' ' O ' ' A' ' 12' ' ' THR . 96.4 m -157.73 95.08 1.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 110.437 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.986 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.075 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.723 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.3 pp -133.84 45.49 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.397 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -119.8 37.41 4.21 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 108.049 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 173.08 -84.01 0.08 OUTLIER Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.486 1.116 . . . . 0.0 111.038 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -164.07 137.33 5.27 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.298 -1.001 . . . . 0.0 108.298 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.476 ' OD ' ' C ' ' A' ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -73.82 68.87 1.57 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.393 1.058 . . . . 0.0 110.971 179.28 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.7 mttt -70.05 60.52 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.448 0.734 . . . . 0.0 109.281 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.447 ' N ' ' O ' ' A' ' 7' ' ' GLY . 23.4 tp -165.54 -42.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.348 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 2.1 tp -162.95 112.76 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.346 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 59.1 m -93.02 25.35 3.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 108.344 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.2 147.59 7.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 110.367 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.15 106.55 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 110.416 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.598 1.187 . . . . 0.0 109.24 -179.934 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.681 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.3 pp -135.11 45.8 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.461 1.1 . . . . 0.0 109.282 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 32.4 t90 -164.69 159.02 18.38 Favored 'General case' 0 C--N 1.324 -0.511 0 N-CA-C 107.937 -1.135 . . . . 0.0 107.937 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -138.58 -86.18 0.15 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.475 1.109 . . . . 0.0 111.028 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.4 m -161.85 176.89 10.37 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.462 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . 176.43 119.06 0.56 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.549 1.156 . . . . 0.0 111.02 179.347 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.5 mmtt -68.66 66.26 0.13 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 0.779 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.2 OUTLIER -136.13 -45.34 0.64 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 109.339 179.941 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.5 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.08 114.25 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.44 1.087 . . . . 0.0 109.27 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 55.4 m -93.18 25.46 3.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 108.252 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.11 159.98 18.27 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.491 1.119 . . . . 0.0 110.401 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 23.8 m -157.41 -78.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.398 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.331 179.953 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . 0.576 ' H1 ' ' CZ3' ' A' ' 3' ' ' TRP . . . . . . . . 0 C--O 1.231 0.122 . . . . . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.542 ' O ' ' CG ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -165.17 106.8 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.259 . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.576 ' CZ3' ' H1 ' ' A' ' 1' ' ' ACE . 8.8 m-90 -160.08 96.82 1.23 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 107.966 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -71.51 107.01 2.04 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.577 1.173 . . . . 0.0 111.027 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 21.4 m -155.57 138.65 15.51 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -87.64 70.93 2.7 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.44 1.087 . . . . 0.0 110.989 179.263 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.19 56.88 2.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 0.781 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 21.5 tp -165.75 -42.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.499 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.05 114.92 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.566 1.166 . . . . 0.0 109.253 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.8 m -92.43 24.8 3.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 108.285 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.77 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.1 157.89 16.17 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.399 -179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.77 HG23 ' O ' ' A' ' 12' ' ' THR . 1.2 p -161.94 -85.78 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.118 . . . . 0.0 110.387 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.561 1.163 . . . . 0.0 109.273 -179.996 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.064 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.733 HD12 ' O ' ' A' ' 2' ' ' ILE . 2.2 pp -127.51 105.15 13.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.528 ' O ' ' CG ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -63.25 110.14 1.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 108.012 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.86 -74.13 0.03 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.523 1.14 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.6 m -164.76 123.63 1.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 108.283 -1.006 . . . . 0.0 108.283 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -110.6 74.28 0.21 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.516 1.135 . . . . 0.0 110.994 179.255 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 22.9 tptt -95.9 51.84 1.28 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 0.799 . . . . 0.0 109.285 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.5 tp -166.12 -42.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.31 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.506 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.9 tp -165.63 112.94 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.577 1.173 . . . . 0.0 109.284 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -92.83 25.9 2.96 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 108.325 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.778 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.08 157.13 15.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.604 1.19 . . . . 0.0 110.43 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.778 HG23 ' O ' ' A' ' 12' ' ' THR . 1.0 OUTLIER -162.32 106.29 1.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 110.398 179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.504 1.127 . . . . 0.0 109.27 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.049 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -165.2 103.4 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -64.91 133.0 50.86 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.942 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 160.81 -68.15 0.25 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.524 1.14 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 25.9 t -148.34 139.3 23.13 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.484 ' O ' ' C ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.484 ' C ' ' O ' ' A' ' 6' ' ' B3S . . . 30.29 91.2 0.01 OUTLIER Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.424 1.078 . . . . 0.0 111.033 179.261 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.8 mmmp? -77.36 54.71 1.15 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.478 0.752 . . . . 0.0 109.286 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -167.16 -72.33 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.61 1.194 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.503 ' CG2' ' O ' ' A' ' 12' ' ' THR . 5.7 mm -151.8 105.28 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.11 . . . . 0.0 109.312 179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 1.2 m -93.61 28.65 2.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 108.29 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.79 ' O ' HG23 ' A' ' 13' ' ' THR . 0.5 OUTLIER -150.15 170.55 18.67 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 110.427 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.79 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.44 -84.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.431 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 179.98 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.6 pp -130.72 102.94 7.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -116.23 120.82 40.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 108.032 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 83.35 -86.6 1.5 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.493 1.121 . . . . 0.0 111.008 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.457 ' O ' ' N ' ' A' ' 7' ' ' GLY . 43.0 t -161.89 157.54 24.04 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.403 ' O ' ' SG ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 5' ' ' CYS . . . -65.49 -120.03 0.01 OUTLIER Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.52 1.138 . . . . 0.0 110.998 179.199 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.76 58.15 0.44 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 0.804 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -150.98 -68.49 0.18 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.549 1.156 . . . . 0.0 109.252 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.63 ' O ' HG22 ' A' ' 10' ' ' ILE . 3.8 mm -151.21 87.95 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 2.5 t -94.45 25.79 3.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 108.354 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.53 ' O ' HG23 ' A' ' 10' ' ' ILE . 0.7 OUTLIER -165.13 148.86 8.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 110.35 179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.11 109.55 0.89 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.432 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 109.254 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.048 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.53 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.2 OUTLIER -135.15 54.35 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.438 1.086 . . . . 0.0 109.316 . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 4.6 m95 -95.08 36.97 1.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 108.036 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 68.41 63.61 3.49 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 14.8 p -159.96 -177.16 6.12 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 108.375 -0.972 . . . . 0.0 108.375 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -115.55 84.38 0.36 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.498 1.124 . . . . 0.0 111.035 179.24 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.68 57.96 0.59 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.778 . . . . 0.0 109.225 -179.916 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -165.74 -50.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.242 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.435 ' HA ' HD13 ' A' ' 10' ' ' ILE . 5.0 mm -151.88 108.06 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.337 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 60.4 m -86.08 48.33 1.59 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 108.34 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.571 HG23 ' N ' ' A' ' 13' ' ' THR . 0.4 OUTLIER -165.05 176.39 8.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 110.46 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.571 ' N ' HG23 ' A' ' 12' ' ' THR . 23.7 m -157.38 -78.23 0.08 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.51 1.131 . . . . 0.0 110.41 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.333 179.974 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.051 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.432 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.1 OUTLIER -139.94 44.88 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.378 . . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -162.51 37.43 0.11 Allowed 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.94 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 5' ' ' CYS . . . -144.94 117.42 1.01 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.489 1.118 . . . . 0.0 111.009 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.411 ' C ' ' O ' ' A' ' 4' ' ' GLY . 0.6 OUTLIER -40.59 104.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.442 ' N ' ' N ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.442 ' N ' ' N ' ' A' ' 6' ' ' B3S . . . -128.82 90.69 0.32 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.506 1.129 . . . . 0.0 111.042 179.198 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 67.6 mttt -76.32 68.66 2.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 0.765 . . . . 0.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 tp -153.93 -45.44 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.506 ' O ' HG22 ' A' ' 10' ' ' ILE . 6.1 mm -144.9 94.39 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 0.0 109.365 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 27.3 t -102.16 29.0 5.37 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 108.223 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.45 ' O ' HG23 ' A' ' 10' ' ' ILE . 0.7 OUTLIER -165.17 155.75 13.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.395 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.9 m -163.44 94.92 0.81 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 110.389 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.255 -179.938 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.102 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.771 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.2 OUTLIER -136.24 48.29 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.098 . . . . 0.0 109.311 . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.458 ' HA ' ' CE3' ' A' ' 3' ' ' TRP . 3.7 m95 -64.16 158.31 23.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.122 . . . . 0.0 108.019 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -64.13 -16.59 60.17 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -110.43 138.22 47.1 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-O 122.206 1.003 . . . . 0.0 108.32 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -72.77 66.29 1.4 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.464 1.103 . . . . 0.0 111.037 179.269 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.04 58.29 0.16 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.55 0.794 . . . . 0.0 109.289 -179.909 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.935 HD22 ' O ' ' A' ' 9' ' ' LEU . 0.0 OUTLIER -165.86 -51.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.323 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.754 ' HB ' HD13 ' A' ' 9' ' ' LEU . 0.6 OUTLIER -155.1 108.35 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 109.236 179.982 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 42.4 m -87.91 47.17 1.46 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 108.282 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.744 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.14 168.78 16.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.329 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.744 HG23 ' O ' ' A' ' 12' ' ' THR . 1.4 p -161.31 79.64 0.59 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.143 . . . . 0.0 110.372 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 179.974 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.066 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.76 HD13 ' H ' ' A' ' 2' ' ' ILE . 0.2 OUTLIER -129.41 46.55 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -164.37 162.68 22.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.546 1.154 . . . . 0.0 108.026 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.51 100.52 0.01 OUTLIER Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.479 1.112 . . . . 0.0 111.011 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -112.45 177.47 4.63 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.285 -1.006 . . . . 0.0 108.285 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 59.53 108.1 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.453 1.096 . . . . 0.0 111.0 179.285 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.3 pttp -76.72 56.56 1.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 0.77 . . . . 0.0 109.331 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.802 HD23 HG12 ' A' ' 10' ' ' ILE . 8.6 tt -165.4 -42.67 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.368 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.802 HG12 HD23 ' A' ' 9' ' ' LEU . 5.7 mm -146.55 102.36 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.02 30.69 1.81 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 108.267 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.507 ' O ' ' CG2' ' A' ' 10' ' ' ILE . 0.6 OUTLIER -154.03 167.96 28.06 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 110.391 -179.964 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.8 m -165.07 88.49 0.45 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 0.0 110.38 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 179.991 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.114 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.708 HD13 ' H ' ' A' ' 2' ' ' ILE . 0.1 OUTLIER -141.96 109.68 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.247 . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.1 m-90 -89.28 112.74 23.88 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 108.0 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -144.97 -45.23 0.04 OUTLIER Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.48 1.113 . . . . 0.0 111.013 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 4.4 t -116.65 142.48 46.84 Favored 'General case' 0 C--N 1.324 -0.541 0 N-CA-C 108.33 -0.989 . . . . 0.0 108.33 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.418 ' O ' ' O ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.418 ' O ' ' O ' ' A' ' 6' ' ' B3S . . . -58.29 -119.42 0.01 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.539 1.149 . . . . 0.0 110.949 179.311 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.59 48.07 1.02 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 0.738 . . . . 0.0 109.347 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.485 HD12 ' HA ' ' A' ' 9' ' ' LEU . 1.1 tp -138.13 -55.4 0.65 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.728 ' O ' HG22 ' A' ' 10' ' ' ILE . 3.1 mm -153.02 81.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.411 ' SG ' ' O ' ' A' ' 6' ' ' B3S . 0.5 OUTLIER -91.66 24.74 2.96 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 108.263 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.759 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.12 157.06 15.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.406 -179.959 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.759 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.03 98.23 1.06 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.441 1.088 . . . . 0.0 110.369 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.463 1.102 . . . . 0.0 109.322 179.966 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.701 HD13 ' H ' ' A' ' 2' ' ' ILE . 0.1 OUTLIER -141.65 109.7 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.335 . . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.44 ' O ' ' N ' ' A' ' 5' ' ' CYS . 0.0 OUTLIER -139.72 118.62 12.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.028 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 52.86 -89.34 0.01 OUTLIER Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.502 1.126 . . . . 0.0 111.034 -179.962 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.523 ' O ' ' N ' ' A' ' 7' ' ' GLY . 1.3 p -157.31 -160.46 0.95 Allowed 'General case' 0 C--N 1.324 -0.509 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.515 ' O ' ' SG ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.523 ' N ' ' O ' ' A' ' 5' ' ' CYS . . . -71.99 -119.41 0.06 OUTLIER Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.546 1.154 . . . . 0.0 111.01 179.315 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 tptt -70.17 59.51 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 0.732 . . . . 0.0 109.299 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.435 ' N ' ' O ' ' A' ' 7' ' ' GLY . 0.6 OUTLIER -153.57 -71.21 0.14 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 179.957 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.659 ' O ' HG22 ' A' ' 10' ' ' ILE . 4.4 mm -151.74 84.95 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.578 1.174 . . . . 0.0 109.315 179.966 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.414 ' CB ' ' O ' ' A' ' 6' ' ' B3S . 1.2 t -98.83 28.13 4.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 108.24 -179.924 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.15 163.54 20.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 110.406 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.1 m -164.73 108.7 0.91 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.403 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 109.337 179.974 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.143 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -165.16 103.31 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.348 . . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 24.8 p90 -105.65 111.8 24.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.558 1.161 . . . . 0.0 107.957 -179.94 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -108.72 -72.03 0.74 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.482 1.114 . . . . 0.0 111.001 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -122.54 166.52 14.68 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 108.216 -1.031 . . . . 0.0 108.216 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 148.79 -119.54 1.08 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.544 1.153 . . . . 0.0 111.033 179.275 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.5 mmtt -120.11 38.51 3.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.588 0.817 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.476 ' HA ' HD13 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -105.43 -58.49 1.89 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.404 HD13 ' HA ' ' A' ' 10' ' ' ILE . 8.1 mm -152.22 106.17 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 109.333 179.978 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 61.2 m -125.57 44.06 2.91 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.481 1.113 . . . . 0.0 108.324 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -165.24 159.89 17.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.434 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.9 m -165.09 95.53 0.68 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.54 1.15 . . . . 0.0 110.362 -179.966 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 179.984 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.076 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -165.15 109.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.34 . . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.47 ' CG ' ' N ' ' A' ' 4' ' ' GLY . 0.9 OUTLIER -163.35 163.94 24.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 107.994 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.47 ' N ' ' CG ' ' A' ' 3' ' ' TRP . . . 97.23 -98.54 2.14 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.545 1.153 . . . . 0.0 111.046 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.465 ' HB3' ' C ' ' A' ' 7' ' ' GLY . 0.5 OUTLIER -155.28 -162.59 1.37 Allowed 'General case' 0 C--N 1.324 -0.518 0 CA-C-O 122.186 0.993 . . . . 0.0 108.324 -179.99 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.525 ' O ' ' N ' ' A' ' 8' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.465 ' C ' ' HB3' ' A' ' 5' ' ' CYS . . . -63.81 64.92 0.05 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.558 1.161 . . . . 0.0 110.998 179.215 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' B3S . 7.9 tmtt? -72.02 64.38 0.52 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 0.759 . . . . 0.0 109.298 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 tp -165.06 -43.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.502 ' CG2' ' O ' ' A' ' 12' ' ' THR . 5.2 mm -148.95 99.92 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.493 1.121 . . . . 0.0 109.356 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -94.65 27.58 2.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.461 1.101 . . . . 0.0 108.35 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.647 HG23 ' N ' ' A' ' 13' ' ' THR . 0.4 OUTLIER -157.71 -178.62 7.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.114 . . . . 0.0 110.414 -179.948 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.647 ' N ' HG23 ' A' ' 12' ' ' THR . 24.1 m -157.41 -78.23 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 0.0 110.403 179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.505 1.128 . . . . 0.0 109.347 179.973 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.064 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.743 HD13 ' H ' ' A' ' 2' ' ' ILE . 0.2 OUTLIER -133.43 42.64 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.274 . . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.458 ' CD1' ' O ' ' A' ' 11' ' ' CYS . 2.0 m0 -144.48 38.21 1.25 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 108.071 -179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -38.43 101.29 0.01 OUTLIER Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -113.02 139.93 48.26 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.266 -1.013 . . . . 0.0 108.266 -179.965 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 146.61 -103.41 0.27 Allowed Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.559 1.162 . . . . 0.0 110.944 179.241 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.14 39.89 0.98 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 0.777 . . . . 0.0 109.327 -179.975 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.931 ' O ' HG23 ' A' ' 10' ' ' ILE . 1.1 tp -110.03 -56.01 2.38 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 109.31 179.959 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 1.003 HD12 ' O ' ' A' ' 10' ' ' ILE . 2.4 pp -167.06 115.58 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.447 1.092 . . . . 0.0 109.285 -179.959 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.458 ' O ' ' CD1' ' A' ' 3' ' ' TRP . 9.4 m -115.35 37.6 3.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 108.242 -179.98 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -165.11 162.33 20.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.426 179.929 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.7 m -163.73 108.62 1.04 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 110.374 179.952 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.28 -179.99 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.077 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.427 HD12 ' O ' ' A' ' 2' ' ' ILE . 1.6 pp -123.99 105.68 15.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 109.305 . . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.511 ' O ' ' CG ' ' A' ' 3' ' ' TRP . 3.8 p90 -131.25 106.26 8.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 108.028 179.939 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -140.91 76.08 0.33 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.543 1.152 . . . . 0.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -133.1 150.57 52.06 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 108.308 -0.997 . . . . 0.0 108.308 -179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.501 ' OD ' ' C ' ' A' ' 6' ' ' B3S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' LEU . . . -85.83 70.78 2.97 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 179.247 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.0 mtmt -68.82 66.54 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 0.733 . . . . 0.0 109.285 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.897 ' O ' HG23 ' A' ' 10' ' ' ILE . 0.6 OUTLIER -165.45 -40.85 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.559 1.162 . . . . 0.0 109.264 179.967 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.966 HD12 ' O ' ' A' ' 10' ' ' ILE . 2.3 pp -166.83 116.67 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.285 -179.966 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 39.4 m -92.91 23.67 4.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.587 1.179 . . . . 0.0 108.293 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.783 ' O ' HG23 ' A' ' 13' ' ' THR . 0.6 OUTLIER -165.12 163.0 20.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.453 179.947 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.783 HG23 ' O ' ' A' ' 12' ' ' THR . 1.1 p -162.14 -79.5 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 110.421 -179.99 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.108 . . . . 0.0 109.36 179.945 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.114 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.416 ' N ' HD13 ' A' ' 2' ' ' ILE . 0.1 OUTLIER -137.52 45.86 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.336 . . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 14.2 m95 -85.42 111.95 20.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 107.966 -179.954 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.404 ' C ' ' SG ' ' A' ' 11' ' ' CYS . . . -163.97 120.54 0.95 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.524 1.14 . . . . 0.0 111.002 -179.957 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -127.04 153.02 46.49 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.347 -0.983 . . . . 0.0 108.347 179.954 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.671 ' O ' ' C ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.671 ' C ' ' O ' ' A' ' 6' ' ' B3S . . . -0.88 80.57 0.0 OUTLIER Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.566 1.166 . . . . 0.0 111.052 179.265 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.459 ' N ' ' O ' ' A' ' 6' ' ' B3S . 0.0 OUTLIER -79.12 55.06 1.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.545 0.791 . . . . 0.0 109.296 -179.948 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 6.3 tp -166.54 -68.27 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.283 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.493 HD12 ' HA ' ' A' ' 10' ' ' ILE . 2.2 tp -165.78 112.93 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.26 179.952 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.404 ' SG ' ' C ' ' A' ' 4' ' ' GLY . 5.9 p -86.83 52.33 2.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 108.312 179.981 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.14 158.98 17.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.582 1.176 . . . . 0.0 110.372 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -165.16 109.59 0.88 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 110.394 -179.997 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 0.0 109.254 -179.96 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 1' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.103 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -165.11 140.78 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 . . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 31.2 m-90 -65.17 119.99 11.88 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 107.965 179.991 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -120.77 -64.53 0.25 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.472 1.108 . . . . 0.0 111.046 179.927 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.4 ' C ' ' SG ' ' A' ' 11' ' ' CYS . 12.2 t -108.9 143.41 38.16 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.259 -1.015 . . . . 0.0 108.259 179.972 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' B3S . . . . . 0.46 ' O ' ' C ' ' A' ' 7' ' ' GLY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.46 ' C ' ' O ' ' A' ' 6' ' ' B3S . . . 32.58 92.52 0.01 OUTLIER Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.537 1.148 . . . . 0.0 111.036 179.237 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.696 ' O ' HD22 ' A' ' 9' ' ' LEU . 0.5 OUTLIER -81.41 51.19 1.59 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.537 0.787 . . . . 0.0 109.252 -179.936 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.696 HD22 ' O ' ' A' ' 8' ' ' LYS . 0.2 OUTLIER -167.84 -51.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.566 1.167 . . . . 0.0 109.265 179.947 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.723 HD12 ' O ' ' A' ' 10' ' ' ILE . 1.1 pp -154.47 101.25 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.244 -179.94 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . 0.4 ' SG ' ' C ' ' A' ' 5' ' ' CYS . 0.5 OUTLIER -125.01 40.44 3.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.543 1.152 . . . . 0.0 108.277 179.999 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -165.19 159.04 17.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.458 1.098 . . . . 0.0 110.386 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 19.8 m -160.03 101.36 1.43 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 110.387 179.971 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.995 . . . . . . . . 0 0 . 1 stop_ save_