data_1kkd_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 1kkd _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -71.13 -50.78 29.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.6 -83.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.469 ' O ' ' N ' ' A' ' 35' ' ' GLU . 1.2 m-20 -138.28 22.17 2.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.421 ' CG2' ' O ' ' A' ' 31' ' ' ASN . 2.5 m 50.19 20.57 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.418 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 69.79 -59.91 0.49 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.4 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -61.23 -30.11 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.256 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.469 ' N ' ' O ' ' A' ' 31' ' ' ASN . 13.9 pt-20 43.94 35.48 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 11.0 m -63.09 -22.6 66.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 110.417 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.502 ' O ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.15 22.91 4.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.502 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -141.06 -44.71 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.468 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.0 OUTLIER -68.24 -39.46 81.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . 0.436 ' C ' ' O ' ' A' ' 39' ' ' ILE . 9.2 p90 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.987 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -88.78 -51.52 5.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . 0.533 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 56.96 17.95 3.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.533 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 84.17 12.02 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.328 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 32' ' ' VAL . 0.8 OUTLIER 53.7 18.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.405 ' O ' ' HG2' ' A' ' 35' ' ' GLU . 1.5 tt 70.26 -58.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.465 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -52.11 -37.0 52.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 17.2 pt-20 45.11 62.22 2.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.47 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.0 OUTLIER -106.33 -5.92 18.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.38 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.5 m95 -93.0 -25.46 17.96 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.546 ' N ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -80.94 -38.5 27.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.265 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.47 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.3 pp -80.05 -37.53 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -178.0 -48.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 64.03 -80.73 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.507 ' C ' ' CG1' ' A' ' 32' ' ' VAL . 80.9 m-20 -138.29 13.44 2.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.507 ' CG1' ' C ' ' A' ' 31' ' ' ASN . 1.1 m 65.23 9.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.442 ' O ' ' CD ' ' A' ' 35' ' ' GLU . 1.6 tp 81.57 -48.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.412 ' O ' ' OE1' ' A' ' 35' ' ' GLU . 23.2 mmt180 -65.35 -42.32 92.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.488 ' HG2' ' CB ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 57.7 35.91 26.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.961 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 12.6 p -74.34 -25.24 59.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 0.0 110.374 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -93.56 -4.84 50.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 108.029 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.477 ' CD2' ' HA ' ' A' ' 35' ' ' GLU . 3.3 mm? -93.73 -25.5 17.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.8 pt -82.19 -35.44 13.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.992 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.505 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 84.32 32.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.92 101.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.582 ' O ' ' N ' ' A' ' 35' ' ' GLU . 2.7 m-20 50.03 24.62 1.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.57 ' CG1' ' NE1' ' A' ' 37' ' ' TRP . 3.2 p 38.26 28.28 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.517 ' N ' ' O ' ' A' ' 31' ' ' ASN . 26.8 tp 64.96 -67.38 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.543 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.56 -10.94 60.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.148 . . . . 0.0 110.337 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.582 ' N ' ' O ' ' A' ' 31' ' ' ASN . 13.3 pt-20 45.11 56.79 5.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 5.6 p -61.05 -22.88 65.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.57 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -93.39 32.42 1.36 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 107.961 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.52 ' CD2' ' C ' ' A' ' 37' ' ' TRP . 2.8 mm? -140.68 -46.64 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -71.03 -26.91 28.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.027 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.516 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.516 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 85.2 36.79 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.29 102.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.262 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.431 ' OD1' ' N ' ' A' ' 31' ' ' ASN . 0.4 OUTLIER 57.88 17.68 4.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.512 ' CG2' ' O ' ' A' ' 32' ' ' VAL . 0.8 OUTLIER 52.81 19.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 70.5 -58.72 0.54 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.46 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 mmp_? -53.28 -35.99 60.67 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.479 ' HA ' ' CD2' ' A' ' 38' ' ' LEU . 10.0 pt-20 44.82 65.03 1.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -106.82 -10.73 15.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 110.42 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -93.22 -11.84 31.67 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.479 ' CD2' ' HA ' ' A' ' 35' ' ' GLU . 0.3 OUTLIER -93.59 -49.85 5.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.261 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pp -86.54 5.07 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.7 p90 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 111.014 179.942 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.474 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -147.88 38.06 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -34.88 -49.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.49 ' HB3' ' CB ' ' A' ' 35' ' ' GLU . 24.5 m120 -163.35 38.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.416 ' O ' HG22 ' A' ' 32' ' ' VAL . 2.4 m 50.61 20.11 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.419 ' N ' ' C ' ' A' ' 31' ' ' ASN . 2.9 mp 70.34 -57.97 0.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.474 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -61.64 -33.45 73.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.49 ' CB ' ' HB3' ' A' ' 31' ' ' ASN . 6.6 pt-20 47.2 36.34 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.523 HG23 ' CD2' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -66.45 -22.83 66.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.408 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.523 ' CD2' HG23 ' A' ' 36' ' ' THR . 0.0 OUTLIER -93.56 28.78 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.483 ' CD2' ' C ' ' A' ' 37' ' ' TRP . 1.0 OUTLIER -140.97 -46.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.582 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.3 pt -103.18 -29.58 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.147 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . 0.582 ' CD1' ' O ' ' A' ' 39' ' ' ILE . 2.8 p90 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 111.012 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -83.21 -45.05 14.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.19 -81.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.479 ' HB2' ' CG ' ' A' ' 35' ' ' GLU . 12.4 p30 -138.34 13.44 2.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.519 ' CG2' ' O ' ' A' ' 32' ' ' VAL . 1.0 OUTLIER 57.4 18.02 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.455 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 11.6 tp 77.68 -56.36 0.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.475 ' C ' ' CG ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -59.31 -51.14 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.479 ' CG ' ' HB2' ' A' ' 31' ' ' ASN . 1.1 mt-10 71.32 20.25 5.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 39.9 p -53.44 -30.05 38.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.386 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.466 ' C ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.07 24.0 4.0 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.466 ' CD1' ' C ' ' A' ' 37' ' ' TRP . 1.6 mp -141.58 -45.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -70.74 -37.62 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.995 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.561 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.562 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . 88.12 -8.71 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 43.4 -90.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.562 ' N ' ' O ' ' A' ' 29' ' ' ALA . 1.4 m-20 -138.07 23.73 2.8 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.539 1.15 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.507 ' O ' ' CG1' ' A' ' 32' ' ' VAL . 79.4 t 40.76 26.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.483 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER 67.87 -60.86 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.516 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 6.3 tpm_? -79.46 -27.71 41.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 0.0 110.306 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.555 ' N ' ' O ' ' A' ' 31' ' ' ASN . 9.7 pt-20 46.4 55.43 7.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.72 -18.63 65.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.419 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.518 ' O ' ' CD1' ' A' ' 38' ' ' LEU . 0.1 OUTLIER -93.45 21.27 6.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 107.994 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.518 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.4 OUTLIER -140.88 -50.77 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -70.88 -33.18 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.984 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -89.01 39.4 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.75 -21.15 64.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 7.8 m-20 -70.26 -36.68 74.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -81.99 -8.93 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 3.0 tm? -61.19 -29.57 69.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -115.94 -25.77 7.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.299 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.493 ' O ' ' CG1' ' A' ' 39' ' ' ILE . 29.9 mt-10 61.36 23.18 13.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.272 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.464 ' CG2' ' O ' ' A' ' 36' ' ' THR . 5.2 m -89.04 30.38 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.363 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.537 ' CD1' ' O ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER -143.71 19.44 1.83 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 108.007 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.586 ' O ' ' CE2' ' A' ' 40' ' ' TYR . 0.1 OUTLIER -141.24 -37.76 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.584 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.76 -33.17 3.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . 0.586 ' CE2' ' O ' ' A' ' 38' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.534 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.534 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 86.25 45.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.54 100.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.554 ' O ' ' N ' ' A' ' 35' ' ' GLU . 1.2 m-80 52.87 20.08 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.509 ' O ' ' CG1' ' A' ' 32' ' ' VAL . 75.2 t 41.1 26.68 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.463 ' N ' ' O ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 68.01 -60.93 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.517 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -79.33 -28.34 42.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.312 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.554 ' N ' ' O ' ' A' ' 31' ' ' ASN . 12.6 pt-20 46.69 51.22 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.7 t -60.86 -19.44 60.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 110.352 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.471 ' C ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.49 22.35 5.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.49 ' CD1' ' HB2' ' A' ' 35' ' ' GLU . 1.1 mp -141.39 -50.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -68.31 -35.03 69.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 23.6 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 179.971 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.504 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.504 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 85.25 35.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -47.87 101.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.465 ' HB3' ' CG ' ' A' ' 35' ' ' GLU . 16.1 m-20 53.63 20.68 2.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.438 ' O ' ' N ' ' A' ' 34' ' ' ARG . 2.8 m 44.96 23.63 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.439 ' N ' ' C ' ' A' ' 31' ' ' ASN . 1.8 mm? 69.76 -59.48 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.473 ' C ' ' CG ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER -61.7 -44.2 97.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.972 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.473 ' CG ' ' C ' ' A' ' 34' ' ' ARG . 0.8 OUTLIER 62.9 65.17 0.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.345 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 7.3 p -92.68 -23.08 19.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.167 . . . . 0.0 110.383 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -93.03 -4.77 51.95 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.471 ' CD2' ' HA ' ' A' ' 35' ' ' GLU . 2.1 mm? -93.55 -26.5 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.7 pt -84.37 -26.83 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -176.52 74.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -39.98 -55.38 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LEU . 12.5 m-80 -171.7 34.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.652 ' O ' ' CG2' ' A' ' 32' ' ' VAL . 0.7 OUTLIER 41.79 27.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.31 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.522 ' O ' ' CB ' ' A' ' 34' ' ' ARG . 0.6 OUTLIER 34.88 64.95 0.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.522 ' CB ' ' O ' ' A' ' 33' ' ' LEU . 9.8 ttt180 156.8 -24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.266 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.49 ' HB3' ' CG ' ' A' ' 38' ' ' LEU . 8.6 mt-10 61.84 69.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 110.336 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.646 ' CG2' ' CE3' ' A' ' 37' ' ' TRP . 1.8 t -83.58 -24.06 31.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.646 ' CE3' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -88.07 -7.23 57.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 107.999 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.49 ' CG ' ' HB3' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -93.57 -24.47 17.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.334 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 30.7 pt -100.99 -46.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.09 . . . . 0.0 110.998 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . 65.19 34.08 8.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -45.8 101.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.523 ' O ' ' N ' ' A' ' 35' ' ' GLU . 3.7 m-80 50.78 23.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.612 ' CG2' ' O ' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 42.35 22.72 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.51 ' N ' ' C ' ' A' ' 31' ' ' ASN . 7.0 tt 66.5 -61.58 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.113 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.534 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.19 -15.85 61.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.26 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.523 ' N ' ' O ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER 53.61 65.31 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.128 . . . . 0.0 110.297 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -79.34 -22.22 44.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.435 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.603 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -92.96 -4.93 51.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 108.003 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.475 ' CD2' ' HB3' ' A' ' 35' ' ' GLU . 2.0 mm? -93.59 -24.51 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.2 pt -86.95 -40.17 13.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 110.969 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -88.88 -45.97 9.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 58.77 -85.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.494 ' O ' ' N ' ' A' ' 35' ' ' GLU . 26.9 m120 -138.19 25.8 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 3.2 m 43.41 27.34 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.441 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 52.61 21.37 1.82 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 1.6 ttt180 -144.82 -50.19 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 31' ' ' ASN . 0.7 OUTLIER 71.61 46.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.8 m -87.94 27.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 110.448 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -143.71 19.02 1.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 107.995 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.578 ' N ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.16 -35.74 0.46 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.447 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -97.75 -35.51 5.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 111.0 -179.98 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.564 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.564 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 88.41 38.33 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -52.26 102.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.269 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.497 ' C ' ' CG1' ' A' ' 32' ' ' VAL . 38.2 m-20 61.61 14.97 6.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.497 ' CG1' ' C ' ' A' ' 31' ' ' ASN . 1.4 m 62.86 12.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.416 ' CB ' ' O ' ' A' ' 32' ' ' VAL . 10.1 tp 82.19 -50.05 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.7 ttm105 -63.72 -52.82 58.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.488 ' HG2' ' CB ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 74.28 37.8 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.402 ' O ' ' CE3' ' A' ' 37' ' ' TRP . 13.3 m -89.14 37.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.38 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.402 ' CE3' ' O ' ' A' ' 36' ' ' THR . 1.7 m95 -142.59 -17.85 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.469 ' CD2' ' HB3' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -93.86 -20.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.5 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 26.1 pt -103.59 -48.61 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . 0.517 ' CD2' ' O ' ' A' ' 40' ' ' TYR . 16.7 p90 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.443 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -178.04 77.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -37.35 -63.08 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.517 ' C ' HG13 ' A' ' 32' ' ' VAL . 3.4 m120 -160.51 26.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.604 ' O ' ' N ' ' A' ' 34' ' ' ARG . 5.0 p 40.86 24.37 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.512 ' N ' ' O ' ' A' ' 31' ' ' ASN . 4.8 tt 63.47 -63.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.604 ' N ' ' O ' ' A' ' 32' ' ' VAL . 2.9 ptp180 -73.64 -9.56 58.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.269 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.487 ' N ' ' O ' ' A' ' 31' ' ' ASN . 8.9 pt-20 41.62 67.22 0.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 110.317 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.448 HG23 ' CE3' ' A' ' 37' ' ' TRP . 0.9 OUTLIER -78.36 -14.03 59.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.432 1.083 . . . . 0.0 110.395 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.597 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -90.14 -9.22 49.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 108.032 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.602 ' N ' ' CD2' ' A' ' 38' ' ' LEU . 0.4 OUTLIER -93.86 -38.78 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.6 pt -84.09 -41.69 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.502 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 84.4 40.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.258 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.11 101.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.487 ' O ' ' N ' ' A' ' 35' ' ' GLU . 6.1 m-80 62.14 13.47 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.426 1.079 . . . . 0.0 109.273 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.619 ' O ' ' CG1' ' A' ' 32' ' ' VAL . 1.1 t 65.2 8.91 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 64.37 11.91 6.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -154.3 -40.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.502 ' HB3' ' CD2' ' A' ' 38' ' ' LEU . 0.0 OUTLIER 82.46 81.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.28 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.517 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 3.5 t -96.0 -15.54 22.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.401 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.586 ' HA ' ' CD1' ' A' ' 40' ' ' TYR . 0.4 OUTLIER -92.93 -14.51 27.46 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.502 ' CD2' ' HB3' ' A' ' 35' ' ' GLU . 1.7 mm? -94.16 -41.94 9.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.517 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 2.1 pp -68.02 -50.48 58.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . 0.63 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -148.93 -51.3 0.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . 0.555 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.37 18.15 4.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.552 1.158 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.555 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 86.28 8.52 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.46 ' CG1' ' HE1' ' A' ' 37' ' ' TRP . 98.5 t 39.46 30.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 69.62 -57.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.409 ' N ' HD21 ' A' ' 33' ' ' LEU . 5.3 ttm180 -82.33 -45.24 15.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 -179.937 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.479 ' N ' ' O ' ' A' ' 31' ' ' ASN . 0.2 OUTLIER 70.82 40.09 1.0 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.26 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.5 m -87.39 41.08 0.96 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 110.366 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.555 ' O ' ' CD1' ' A' ' 38' ' ' LEU . 0.6 OUTLIER -142.85 10.44 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 107.986 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.597 ' N ' ' CD2' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -140.52 -39.69 0.43 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.449 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.5 pt -94.27 -16.51 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 111.033 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -88.95 -50.27 6.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.03 17.33 3.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.489 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 3.0 t-20 80.82 18.25 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.729 ' CG2' ' CZ2' ' A' ' 37' ' ' TRP . 37.2 t 43.14 27.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.431 ' N ' ' C ' ' A' ' 31' ' ' ASN . 6.0 tp 38.07 31.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.56 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 17.4 ttm-85 -174.83 -33.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.56 ' CB ' ' O ' ' A' ' 34' ' ' ARG . 1.5 mt-10 90.38 85.01 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.48 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.2 m -95.86 -22.51 17.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.448 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.729 ' CZ2' ' CG2' ' A' ' 32' ' ' VAL . 0.2 OUTLIER -86.33 -12.74 48.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.006 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.508 ' CD2' ' HB3' ' A' ' 35' ' ' GLU . 2.5 mm? -93.64 -34.95 13.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.48 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.5 pp -82.3 -37.36 14.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . 0.415 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.505 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.344 -0.614 . . . . 0.0 109.344 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 85.36 34.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.89 101.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.445 ' O ' ' N ' ' A' ' 33' ' ' LEU . 6.5 m-20 49.05 24.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.505 ' O ' ' CG2' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 38.56 31.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' ASN . 1.1 mt 41.89 65.18 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.428 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.8 mtm180 167.84 -31.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.428 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 19.7 pt-20 43.21 65.52 0.95 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -112.94 0.59 15.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 110.407 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.591 ' CE3' HD21 ' A' ' 38' ' ' LEU . 1.5 p-90 -75.0 0.34 16.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 108.022 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.591 HD21 ' CE3' ' A' ' 37' ' ' TRP . 3.3 mm? -81.41 -32.75 32.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.627 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.1 pt -101.79 -54.97 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . 0.627 ' CD1' ' C ' ' A' ' 39' ' ' ILE . 35.7 p90 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.994 -179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -87.75 -46.25 9.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 109.335 179.953 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.64 -81.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.974 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.465 ' HB3' ' CD2' ' A' ' 38' ' ' LEU . 49.7 p30 -138.21 13.17 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 32' ' ' VAL . 1.3 m 61.0 15.24 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.68 -56.69 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.495 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.7 mtt-85 -56.29 -37.41 69.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.495 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 6.4 pt-20 48.56 34.14 4.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.342 179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.474 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.8 p -71.25 -16.96 62.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.398 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -93.02 -16.84 24.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 108.002 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.58 ' N ' ' CD1' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.51 -43.78 8.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.474 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.1 pp -72.59 -34.62 48.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.957 179.946 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . 0.56 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.56 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 87.97 33.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -46.39 101.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.489 ' ND2' ' CB ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER 54.29 18.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.965 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . 0.446 ' O ' ' N ' ' A' ' 34' ' ' ARG . 2.4 m 45.88 20.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.469 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.7 OUTLIER 68.72 -59.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.266 179.939 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . 0.522 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.3 tpt85 -61.31 -37.62 83.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.946 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.522 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 6.1 pt-20 48.81 36.79 8.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 36' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 0.9 OUTLIER -65.96 -20.99 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.419 179.965 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -86.23 -8.58 57.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.483 ' CD2' ' HB2' ' A' ' 35' ' ' GLU . 2.6 mm? -93.99 -18.22 22.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.535 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.3 -45.05 10.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . 0.552 ' CD2' ' O ' ' A' ' 40' ' ' TYR . 21.6 p90 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.972 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -178.03 37.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.14 -20.73 59.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 68.0 m-80 -70.26 -37.99 75.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 55.8 t -79.83 -9.52 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.8 tm? -61.19 -29.53 69.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.94 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -115.69 -25.24 7.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . 0.479 ' CA ' HD21 ' A' ' 38' ' ' LEU . 2.4 mm-40 62.38 39.37 12.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.51 34.95 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.385 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 37' ' ' TRP . . . . . 0.537 ' CD1' ' O ' ' A' ' 31' ' ' ASN . 0.5 OUTLIER -143.15 10.61 1.73 Allowed 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . 0.479 HD21 ' CA ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -141.08 -0.26 1.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.415 ' N ' HD22 ' A' ' 38' ' ' LEU . 22.0 pt -104.47 -47.2 9.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 13.7 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.974 -179.997 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.52 66.53 2.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.327 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.486 ' O ' ' CG ' ' A' ' 4' ' ' GLU . 2.1 pt? -174.08 174.59 2.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.13 . . . . 0.0 109.25 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 0.486 ' CG ' ' O ' ' A' ' 3' ' ' LEU . 7.3 pt-20 47.26 -173.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.318 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.414 ' O ' ' C ' ' A' ' 6' ' ' THR . 0.4 OUTLIER 62.06 177.85 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.272 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.414 ' C ' ' O ' ' A' ' 5' ' ' LEU . 0.3 OUTLIER 37.51 58.88 1.28 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 110.451 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 11.5 mmmt -63.17 176.82 0.69 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 109.336 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 66.27 126.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -140.47 13.8 2.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 110.293 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 ptpt -114.91 -37.01 4.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 14.1 m80 66.71 131.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.614 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.1 p -177.92 130.74 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.085 . . . . 0.0 109.347 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 65.8 49.39 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.581 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.4 t-20 -92.74 37.64 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.564 ' CG ' ' CD2' ' A' ' 21' ' ' LEU . 56.8 m-85 -52.31 171.91 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 110.969 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' MET . . . . . 0.41 ' O ' ' CB ' ' A' ' 17' ' ' MET . 0.1 OUTLIER -78.51 70.63 4.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.41 ' CB ' ' O ' ' A' ' 16' ' ' MET . 5.6 mtp 76.41 -54.75 0.59 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.103 . . . . 0.0 111.01 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.1 p30 178.41 105.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 11.6 p -111.97 60.53 0.62 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 110.439 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 20.1 mt-30 57.94 55.73 5.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.32 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.564 ' CD2' ' CG ' ' A' ' 15' ' ' PHE . 4.3 pp -119.55 -50.5 2.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 3.2 m -76.78 85.58 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.357 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.8 -175.5 5.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.415 ' NH1' ' HB2' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -79.48 -156.95 0.12 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.23 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.427 ' O ' ' CB ' ' A' ' 26' ' ' LYS . 3.5 m -85.51 48.74 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.427 ' CB ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 82.61 29.41 0.11 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 26' ' ' LYS . 4.0 m-20 40.3 30.61 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 26' ' ' LYS . . . -76.5 -10.43 59.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.171 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -71.13 -50.78 29.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.6 -83.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.469 ' O ' ' N ' ' A' ' 35' ' ' GLU . 1.2 m-20 -138.28 22.17 2.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.421 ' CG2' ' O ' ' A' ' 31' ' ' ASN . 2.5 m 50.19 20.57 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.418 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 69.79 -59.91 0.49 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.4 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -61.23 -30.11 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.256 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.469 ' N ' ' O ' ' A' ' 31' ' ' ASN . 13.9 pt-20 43.94 35.48 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 11.0 m -63.09 -22.6 66.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 110.417 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.502 ' O ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.15 22.91 4.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.502 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -141.06 -44.71 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.468 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.0 OUTLIER -68.24 -39.46 81.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . 0.436 ' C ' ' O ' ' A' ' 39' ' ' ILE . 9.2 p90 -34.47 142.12 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.987 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.9 141.26 18.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 73.81 -60.96 0.51 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 30.7 p -129.15 174.47 9.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.399 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -168.45 58.19 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -104.83 68.66 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 78.2 t -143.08 101.94 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.552 ' HE2' ' CD2' ' A' ' 51' ' ' HIS . 0.0 OUTLIER -152.95 154.99 36.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.3 ptmt -58.78 119.99 8.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.467 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -44.33 164.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . 0.467 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.3 OUTLIER 64.0 112.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . 0.552 ' CD2' ' HE2' ' A' ' 47' ' ' LYS . 1.7 p80 -170.15 -41.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.61 -179.91 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -116.01 -179.64 3.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.103 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.1 mmmt -46.67 -64.08 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 59.9 t 66.12 101.86 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -129.99 -150.15 0.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.3 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 9.2 mtmt -41.21 122.61 1.86 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -174.24 104.56 0.11 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.61 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 72.33 -59.32 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.565 1.166 . . . . 0.0 110.325 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.12 123.01 33.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 25.0 mmtm -44.84 165.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -119.94 170.41 9.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.953 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -136.59 171.69 14.12 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 0.0 109.259 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 10.5 pt20 -84.11 -167.03 1.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . 70.47 16.87 6.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.5 pt -100.97 -109.79 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.254 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 86.5 t60 -130.7 51.91 2.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.607 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -141.17 135.15 30.52 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 110.332 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.3 mt 67.98 177.66 0.25 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.282 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.87 80.75 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 10.9 p -172.6 80.43 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 110.037 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.472 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 25.1 t -103.22 -10.4 9.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.472 ' CG ' ' O ' ' A' ' 71' ' ' VAL . 2.3 mtpt -164.87 117.23 1.22 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.5 mmt -40.98 -40.52 1.43 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 110.968 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 16.2 mt-10 54.19 172.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -48.11 174.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 62.13 82.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 110.284 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.41 ' HG3' ' N ' ' A' ' 78' ' ' LEU . 1.0 OUTLIER -131.18 144.71 51.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.41 ' N ' ' HG3' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -112.29 163.12 14.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.248 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 6.4 p30 -171.88 -39.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.314 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 37.8 t0 -100.05 -58.87 1.82 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 109.257 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.5 tm0? 53.58 97.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.279 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -166.73 150.39 6.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -171.46 118.12 0.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 46.8 p -149.43 101.79 3.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 110.393 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 1.2 pt? -111.28 -10.96 14.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 31.1 m -114.8 55.34 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.465 ' C ' ' N ' ' A' ' 89' ' ' ALA . 0.5 OUTLIER -132.82 174.23 10.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.081 . . . . 0.0 109.313 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.428 ' HG ' ' O ' ' A' ' 87' ' ' ASP . 0.7 OUTLIER 37.7 31.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.554 1.159 . . . . 0.0 109.307 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . 0.465 ' N ' ' C ' ' A' ' 87' ' ' ASP . . . -155.88 -69.39 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 2.4 tttp -91.08 104.49 17.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.425 ' O ' ' CB ' ' A' ' 92' ' ' GLN . 1.3 t -112.05 -8.16 14.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.382 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.425 ' CB ' ' O ' ' A' ' 91' ' ' THR . 3.0 mt-30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.309 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 4.1 ptt180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.1 ttmt 69.41 147.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -157.02 176.74 12.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.339 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -116.81 152.09 35.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.265 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -177.14 145.49 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 34.6 p 39.51 87.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.385 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.6 mtpm? -63.17 -66.42 0.54 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.105 . . . . 0.0 109.293 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -176.56 126.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -140.53 13.89 2.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.25 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.95 -37.13 4.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.99 175.52 3.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.601 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.9 p -175.98 130.09 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -147.59 60.36 1.15 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 109.583 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.8 t30 175.56 40.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.451 1.094 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.564 ' CE1' ' HG2' ' A' ' 17' ' ' MET . 49.0 p90 -69.62 172.63 7.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 111.002 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 2.3 mtm -64.31 87.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.564 ' HG2' ' CE1' ' A' ' 15' ' ' PHE . 3.4 mtm -76.01 -39.36 55.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.996 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -115.4 77.61 1.1 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.401 HG22 ' N ' ' A' ' 20' ' ' GLN . 4.4 t -73.42 -37.7 65.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.375 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.401 ' N ' HG22 ' A' ' 19' ' ' THR . 3.0 tt0 -171.46 74.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.308 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.3 pp -151.32 92.41 1.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.271 -179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 39.9 p -139.25 -56.75 0.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.392 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.405 ' HB2' ' CB ' ' A' ' 27' ' ' ASN . 0.5 OUTLIER -67.55 -177.29 0.72 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -135.35 -168.02 2.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 110.301 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.46 ' CG2' ' HA ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER -78.02 7.15 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.406 ' CD ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -125.92 30.21 5.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.537 ' O ' ' CB ' ' A' ' 28' ' ' ALA . 10.6 m-20 -138.04 73.96 1.46 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' A' ' 27' ' ' ASN . . . 86.41 -9.98 0.68 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -88.78 -51.52 5.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.533 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 56.96 17.95 3.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.533 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 84.17 12.02 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.328 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.492 ' O ' ' CG2' ' A' ' 32' ' ' VAL . 0.8 OUTLIER 53.7 18.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.405 ' O ' ' HG2' ' A' ' 35' ' ' GLU . 1.5 tt 70.26 -58.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.465 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -52.11 -37.0 52.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.465 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 17.2 pt-20 45.11 62.22 2.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.47 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.0 OUTLIER -106.33 -5.92 18.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.38 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 2.5 m95 -93.0 -25.46 17.96 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.546 ' CD1' ' N ' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -80.94 -38.5 27.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.265 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.47 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.3 pp -80.05 -37.53 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER 56.4 111.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER 69.88 145.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -156.97 -48.57 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 82.4 p -39.2 -48.52 1.78 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 110.44 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.87 101.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.278 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.3 pp -82.43 56.21 3.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 4.9 m -52.19 -41.45 33.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.48 85.66 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.93 134.49 37.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.1 pt -55.53 177.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -169.71 -45.09 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . 0.5 ' O ' ' CD2' ' A' ' 51' ' ' HIS . 6.8 t-160 40.24 58.51 2.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.614 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -116.28 170.5 8.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.445 ' C ' ' CG1' ' A' ' 54' ' ' VAL . 5.1 mmtt -67.94 -66.22 0.59 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.445 ' CG1' ' C ' ' A' ' 53' ' ' LYS . 0.2 OUTLIER 40.55 85.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . 0.425 ' HB3' ' NH1' ' A' ' 55' ' ' ARG . 5.6 mmm180 -91.68 82.57 5.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.285 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 33.4 mttt -60.22 166.47 2.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.318 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 41.2 84.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 109.548 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 6.9 pt20 -92.19 48.28 1.4 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 0.0 110.317 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.5 155.75 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -167.68 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 35.1 m-85 -133.1 115.25 14.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -145.69 158.12 43.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.502 ' O ' ' CB ' ' A' ' 64' ' ' ALA . 89.7 mt-30 -47.26 -66.23 0.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 63' ' ' GLN . . . 83.68 100.61 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.1 pt -131.88 -105.85 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 40.49 61.96 1.47 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.601 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . 0.501 ' O ' ' CD1' ' A' ' 68' ' ' LEU . 23.6 mt-30 -81.72 57.0 3.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.324 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 67' ' ' GLN . 0.2 OUTLIER 39.84 75.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.3 mtt85 -122.01 58.95 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 2.4 m -171.35 55.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.972 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 7.8 m -66.98 -10.64 12.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.38 112.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.302 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -46.09 130.54 10.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.0 110.982 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -98.16 143.54 28.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -138.77 170.4 16.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -80.91 59.18 3.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.282 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.492 ' O ' ' N ' ' A' ' 79' ' ' ASN . 0.1 OUTLIER -157.01 177.54 11.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.414 ' HG ' ' C ' ' A' ' 77' ' ' LYS . 0.9 OUTLIER 62.26 -77.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 179.943 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . 0.492 ' N ' ' O ' ' A' ' 77' ' ' LYS . 63.0 t30 41.87 29.18 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . 0.407 ' N ' ' C ' ' A' ' 78' ' ' LEU . 67.7 m-20 59.52 91.05 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -99.28 79.33 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.315 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -148.27 114.81 5.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 109.268 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 7.4 p30 -172.32 116.86 0.35 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' THR . . . . . 0.504 ' O ' ' CB ' ' A' ' 85' ' ' LEU . 2.4 p -47.49 -27.11 1.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.417 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.504 ' CB ' ' O ' ' A' ' 84' ' ' THR . 0.3 OUTLIER 163.99 -29.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.403 HG22 ' CD1' ' A' ' 85' ' ' LEU . 0.8 OUTLIER -128.29 -104.93 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 2.5 p-10 43.04 88.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -147.44 20.11 1.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.112 . . . . 0.0 109.26 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . 72.76 60.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.117 . . . . 0.0 109.279 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.0 -39.16 91.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 18.4 p -104.53 -10.55 17.55 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.365 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 16.3 pt20 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.304 -179.992 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.51 170.03 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.246 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -104.08 177.5 4.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -103.62 175.04 5.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -61.37 178.54 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.34 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 9.7 t -96.86 117.3 30.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.415 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.25 -172.51 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.37 155.29 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.459 ' C ' ' N ' ' A' ' 11' ' ' HIS . 3.7 mm-40 -139.98 90.18 2.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 110.278 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.439 ' CB ' ' NZ ' ' A' ' 10' ' ' LYS . 1.0 OUTLIER 38.69 30.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.286 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.459 ' N ' ' C ' ' A' ' 9' ' ' GLU . 2.4 m80 -73.33 90.14 1.63 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 109.607 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -127.67 6.72 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.265 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 31.9 m80 -101.35 -160.53 0.8 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.62 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 8.4 p-10 40.57 45.25 1.93 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -130.05 -46.91 1.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 111.035 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.8 mmt -37.94 -61.51 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -120.83 -57.21 1.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.968 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.411 ' O ' ' C ' ' A' ' 19' ' ' THR . 4.3 t70 72.79 121.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.411 ' C ' ' O ' ' A' ' 18' ' ' ASP . 5.3 p 37.92 56.14 1.6 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.408 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -170.0 -41.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.42 ' C ' ' N ' ' A' ' 23' ' ' LYS . 1.4 pp -45.47 -56.49 5.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.34 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.412 ' N ' HD13 ' A' ' 21' ' ' LEU . 14.8 t 40.71 28.81 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.085 . . . . 0.0 110.389 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.42 ' N ' ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -144.4 160.64 40.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -133.46 155.45 49.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.438 HG22 ' CD ' ' A' ' 26' ' ' LYS . 5.0 p 39.27 68.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.438 ' CD ' HG22 ' A' ' 25' ' ' VAL . 0.0 OUTLIER 72.13 -66.23 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.485 ' O ' ' CB ' ' A' ' 28' ' ' ALA . 53.0 m-20 -170.22 37.56 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.485 ' CB ' ' O ' ' A' ' 27' ' ' ASN . . . 82.35 -9.34 1.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -178.0 -48.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 64.03 -80.73 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.507 ' C ' ' CG1' ' A' ' 32' ' ' VAL . 80.9 m-20 -138.29 13.44 2.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.507 ' CG1' ' C ' ' A' ' 31' ' ' ASN . 1.1 m 65.23 9.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.442 ' O ' ' CD ' ' A' ' 35' ' ' GLU . 1.6 tp 81.57 -48.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.412 ' O ' ' OE1' ' A' ' 35' ' ' GLU . 23.2 mmt180 -65.35 -42.32 92.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.488 ' HG2' ' CB ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 57.7 35.91 26.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.961 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 12.6 p -74.34 -25.24 59.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 0.0 110.374 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -93.56 -4.84 50.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 108.029 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.477 ' CD2' ' HA ' ' A' ' 35' ' ' GLU . 3.3 mm? -93.73 -25.5 17.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.8 pt -82.19 -35.44 13.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER 56.58 108.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.992 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.17 -26.86 2.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 2.5 t30 61.45 102.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 77.5 m -44.02 156.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 110.435 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.0 ptmt -155.54 78.2 1.0 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.284 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -76.85 57.68 1.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 6.0 p -129.86 54.98 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.37 101.53 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.332 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.4 mtpt -54.14 115.94 2.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.15 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.433 ' N ' ' CD1' ' A' ' 49' ' ' ILE . 0.0 OUTLIER -61.22 -172.15 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -100.78 -42.11 6.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 40.94 63.85 1.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.594 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 47.89 93.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.53 -80.87 0.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 31.7 m -81.95 54.0 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -131.29 86.53 2.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.8 mmtm -80.94 72.47 7.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 52.7 100.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.556 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -64.89 143.87 57.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.264 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.07 138.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.7 49.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -168.99 158.43 8.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 110.985 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . 0.415 HD12 ' NE2' ' A' ' 67' ' ' GLN . 1.5 pt? -108.48 -176.37 3.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.281 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.56 113.07 20.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.2 14.44 7.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.128 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.442 ' CG2' ' N ' ' A' ' 66' ' ' HIS . 46.6 mm -91.13 -107.8 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.442 ' N ' ' CG2' ' A' ' 65' ' ' ILE . 38.8 m80 -69.34 94.56 0.73 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.606 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . 0.415 ' NE2' HD12 ' A' ' 62' ' ' LEU . 0.5 OUTLIER -109.54 176.12 5.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.266 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -92.5 166.62 12.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.132 . . . . 0.0 109.249 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 179.54 166.15 1.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.58 171.13 14.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.991 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 7.8 p -104.44 17.49 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.8 mttt 65.77 161.59 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.353 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.6 mmm -47.56 175.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.987 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -125.69 169.61 12.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -81.51 174.81 11.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.291 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.3 ptp180 -148.22 125.59 11.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.493 ' O ' ' N ' ' A' ' 79' ' ' ASN . 5.6 mtmt -148.13 -169.75 3.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 0.0 109.327 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.453 ' HG ' ' C ' ' A' ' 77' ' ' LYS . 1.8 mt 66.87 -63.93 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . 0.493 ' N ' ' O ' ' A' ' 77' ' ' LYS . 53.0 p-10 -70.46 57.99 0.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . 0.413 ' N ' ' O ' ' A' ' 78' ' ' LEU . 1.5 m-20 56.12 104.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -169.78 51.23 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.091 . . . . 0.0 110.268 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . 0.401 ' O ' ' O ' ' A' ' 83' ' ' ASN . . . -175.86 -176.02 0.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . 0.401 ' O ' ' O ' ' A' ' 82' ' ' ALA . 25.6 m120 60.65 150.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 53.1 p -110.59 -100.97 0.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.347 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 1.9 pt? -103.09 -11.08 18.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.407 ' CG1' ' O ' ' A' ' 86' ' ' VAL . 81.5 t 42.11 52.88 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.27 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -122.31 88.81 3.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -147.07 20.15 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -172.07 -67.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.099 . . . . 0.0 109.28 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.91 142.87 31.12 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 8.9 t -171.9 60.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.374 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.11 120.92 0.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 14.3 tp 57.9 107.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.72 118.14 2.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -174.73 121.53 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.534 ' O ' ' C ' ' A' ' 7' ' ' LYS . 9.4 t -91.23 52.88 2.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.098 . . . . 0.0 110.428 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.534 ' C ' ' O ' ' A' ' 6' ' ' THR . 0.9 OUTLIER 28.62 66.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -40.64 -55.53 2.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.437 1.086 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.501 ' O ' ' C ' ' A' ' 10' ' ' LYS . 2.9 mt-10 49.96 86.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 110.246 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.501 ' C ' ' O ' ' A' ' 9' ' ' GLU . 11.3 mtmm 32.38 40.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.461 ' N ' ' O ' ' A' ' 9' ' ' GLU . 95.2 m-70 61.06 62.24 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.561 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 9' ' ' GLU . 10.9 t -152.06 120.28 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -87.75 -73.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.563 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER 177.82 105.6 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.286 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER 178.86 -44.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 111.04 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 8.3 ptm -97.98 58.25 1.35 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 0.0 111.02 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -155.89 -90.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 110.983 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 173.78 116.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 14.0 t -143.87 41.96 1.43 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.387 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 174.94 -65.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.261 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.403 ' O ' ' C ' ' A' ' 22' ' ' THR . 0.3 OUTLIER -160.5 -52.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.245 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.403 ' C ' ' O ' ' A' ' 21' ' ' LEU . 1.5 m 38.16 90.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 110.389 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.29 159.68 9.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.29 156.71 38.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 110.306 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.451 ' O ' ' N ' ' A' ' 29' ' ' ALA . 71.1 t 40.9 69.06 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 29.8 tptt 40.46 44.76 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 109.35 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.413 ' O ' ' CB ' ' A' ' 28' ' ' ALA . 38.5 t30 59.63 49.76 8.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.505 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . 78.55 -3.1 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 84.32 32.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.92 101.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.582 ' O ' ' N ' ' A' ' 35' ' ' GLU . 2.7 m-20 50.03 24.62 1.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.57 ' CG1' ' NE1' ' A' ' 37' ' ' TRP . 3.2 p 38.26 28.28 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.517 ' N ' ' O ' ' A' ' 31' ' ' ASN . 26.8 tp 64.96 -67.38 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.543 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.56 -10.94 60.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.148 . . . . 0.0 110.337 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.582 ' N ' ' O ' ' A' ' 31' ' ' ASN . 13.3 pt-20 45.11 56.79 5.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 5.6 p -61.05 -22.88 65.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.57 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -93.39 32.42 1.36 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 107.961 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.52 ' CD2' ' C ' ' A' ' 37' ' ' TRP . 2.8 mm? -140.68 -46.64 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -71.03 -26.91 28.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -55.22 165.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.12 -163.99 0.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -140.67 -47.59 0.42 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.443 ' O ' ' CG ' ' A' ' 44' ' ' LYS . 13.0 p -96.48 150.46 20.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 110.421 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.443 ' CG ' ' O ' ' A' ' 43' ' ' THR . 5.4 mtmp? -154.52 104.23 2.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -122.1 60.37 0.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 12.5 p -170.58 94.16 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.8 -12.04 22.65 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.09 88.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.465 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -44.49 164.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 109.294 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . 0.465 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -101.34 -42.69 6.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.301 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 40.44 56.0 2.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 62.54 93.54 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.03 -80.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 35.8 m -82.55 53.35 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.325 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -140.7 78.18 1.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.29 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 2.5 mmtt -75.37 177.21 6.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.319 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -137.82 60.12 1.64 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.626 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 22.8 pt20 -173.16 172.7 3.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 9.0 ptp85 -144.92 120.54 10.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.283 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.9 130.61 37.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 18.5 t80 -173.71 110.28 0.17 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -112.73 -44.1 3.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 109.274 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.502 ' O ' ' CB ' ' A' ' 64' ' ' ALA . 5.3 mt-30 -133.66 -79.14 0.47 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 110.308 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 63' ' ' GLN . . . 83.49 100.38 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.428 ' CG2' ' N ' ' A' ' 66' ' ' HIS . 52.0 mt -132.15 -110.6 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.428 ' N ' ' CG2' ' A' ' 65' ' ' ILE . 0.0 OUTLIER -132.25 48.09 2.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.586 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 3.0 mp0 51.55 177.34 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 110.269 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 9.9 mt -85.09 62.72 7.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 21.0 ptt180 178.49 162.92 0.71 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -145.48 42.6 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.041 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.478 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 78.3 t 60.51 16.23 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.478 ' CG ' ' O ' ' A' ' 71' ' ' VAL . 0.5 OUTLIER -165.1 63.87 0.12 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.277 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.32 59.72 0.58 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 175.79 42.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -100.15 119.15 37.88 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 6.3 ptt-85 -92.1 142.81 27.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -168.52 149.7 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -155.88 -46.82 0.08 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 24.1 m-80 -86.09 48.82 1.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 8.7 t70 70.8 -65.14 0.35 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.275 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -166.04 151.74 8.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.293 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . 55.38 -179.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -87.55 -88.78 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 109.269 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 31.1 p 41.11 87.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.379 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 2.9 pp -114.04 -10.85 12.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 1.5 p -153.31 76.26 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.294 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 27.8 p-10 177.53 63.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.41 -30.61 71.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -177.99 83.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 24.6 mmtp 66.21 -171.13 0.19 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.451 ' CG2' ' O ' ' A' ' 91' ' ' THR . 12.3 t -116.4 55.39 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 110.45 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.274 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.484 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.484 ' CB ' ' O ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER 86.64 149.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -166.17 178.73 6.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 17.9 pt-20 -103.68 171.86 7.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 110.293 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -172.75 155.13 3.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -114.87 106.84 14.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 11.9 ptmt -63.26 178.8 0.48 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -86.57 75.5 9.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -92.71 25.2 3.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 110.271 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.45 -39.02 5.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 47.3 t-80 40.94 90.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.586 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 27.0 m -130.02 83.45 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -101.85 61.11 0.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.566 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -96.06 26.66 4.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.416 ' O ' ' N ' ' A' ' 17' ' ' MET . 2.9 t80 -54.92 138.26 43.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.098 . . . . 0.0 110.943 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.97 97.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.46 ' CG ' ' N ' ' A' ' 18' ' ' ASP . 5.1 ptt? -60.64 -49.02 79.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.46 ' N ' ' CG ' ' A' ' 17' ' ' MET . 0.6 OUTLIER 40.81 80.61 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.299 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 59.8 p -79.18 -33.87 43.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.42 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 168.94 72.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.339 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.428 ' CD2' ' OD2' ' A' ' 18' ' ' ASP . 0.4 OUTLIER -46.7 -68.6 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.324 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.4 ' C ' ' O ' ' A' ' 21' ' ' LEU . 1.4 m 38.13 90.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.389 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.66 165.99 4.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.415 ' O ' ' C ' ' A' ' 25' ' ' VAL . 63.3 mtm180 -142.4 157.89 44.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.291 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.443 HG21 ' CD ' ' A' ' 26' ' ' LYS . 3.5 p 38.67 70.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.443 ' CD ' HG21 ' A' ' 25' ' ' VAL . 0.0 OUTLIER 71.26 -75.26 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.465 ' O ' ' CB ' ' A' ' 28' ' ' ALA . 14.3 t-20 -171.8 77.06 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.516 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . 81.07 -3.54 1.74 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.516 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 85.2 36.79 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.29 102.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.262 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.431 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 0.4 OUTLIER 57.88 17.68 4.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.512 ' O ' ' CG2' ' A' ' 32' ' ' VAL . 0.8 OUTLIER 52.81 19.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 70.5 -58.72 0.54 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.46 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 mmp_? -53.28 -35.99 60.67 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.479 ' HA ' ' CD2' ' A' ' 38' ' ' LEU . 10.0 pt-20 44.82 65.03 1.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -106.82 -10.73 15.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 110.42 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 1.0 OUTLIER -93.22 -11.84 31.67 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.479 ' CD2' ' HA ' ' A' ' 35' ' ' GLU . 0.3 OUTLIER -93.59 -49.85 5.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.261 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pp -86.54 5.07 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.7 p90 -51.02 160.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 111.014 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.37 -157.28 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -142.78 -55.68 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.1 t -172.47 -52.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 52.38 89.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 109.302 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.457 ' HB2' ' CE ' ' A' ' 47' ' ' LYS . 0.6 OUTLIER -103.69 61.98 0.76 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 35.7 m -66.64 73.85 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.419 1.074 . . . . 0.0 109.293 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.457 ' CE ' ' HB2' ' A' ' 45' ' ' LEU . 0.6 OUTLIER -75.85 145.48 40.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.95 105.95 0.31 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.426 ' O ' ' N ' ' A' ' 51' ' ' HIS . 1.8 pt -61.77 -178.04 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 10.1 t70 70.13 -65.21 0.33 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . 0.426 ' N ' ' O ' ' A' ' 49' ' ' ILE . 72.5 t60 44.15 71.25 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.589 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -40.51 155.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.91 -80.02 0.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 4.3 p -171.24 99.07 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.71 51.52 0.74 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.277 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.49 174.91 5.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 82.9 t60 67.07 90.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.613 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 42.0 mt-30 -94.11 172.52 8.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.307 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 2.1 ttt-85 -48.65 167.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 110.303 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.1 177.62 7.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -165.9 161.09 17.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.988 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -138.46 153.28 48.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.6 pt20 -82.48 145.13 29.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.576 1.172 . . . . 0.0 110.268 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -179.63 95.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.311 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.413 ' CG2' ' N ' ' A' ' 66' ' ' HIS . 21.8 mt -102.78 -110.07 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.413 ' N ' ' CG2' ' A' ' 65' ' ' ILE . 23.8 m-70 -131.39 51.27 2.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.58 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -58.48 106.89 0.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.332 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 83.5 mt -83.9 176.38 8.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.122 . . . . 0.0 109.257 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -160.66 154.97 23.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.081 . . . . 0.0 110.26 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 74.6 m 60.51 151.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 110.059 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 10.1 t -102.19 -10.42 9.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.75 68.18 9.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 109.289 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -40.87 78.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 15.7 pm0 -119.06 163.5 16.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.28 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -118.11 171.5 8.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.349 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.46 134.68 52.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 110.345 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.438 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.1 OUTLIER -100.13 163.75 12.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.25 155.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -171.85 -40.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -73.75 148.71 42.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER 55.33 104.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -106.81 -21.51 13.0 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.152 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -172.23 132.44 0.64 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 1.6 t -158.84 66.63 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.389 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' A' ' 87' ' ' ASP . 0.4 OUTLIER -111.87 -11.0 13.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.418 ' C ' ' O ' ' A' ' 85' ' ' LEU . 7.0 m 38.73 32.37 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.484 ' O ' ' N ' ' A' ' 89' ' ' ALA . 1.6 t70 -84.43 -169.02 2.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.503 ' CD1' ' O ' ' A' ' 88' ' ' LEU . 1.2 pp 41.62 24.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . 0.484 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . -81.31 -45.28 16.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 11.1 mttt 66.02 159.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.513 ' O ' ' CB ' ' A' ' 92' ' ' GLN . 15.0 t -174.13 102.74 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 110.362 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.513 ' CB ' ' O ' ' A' ' 91' ' ' THR . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 4.0 mpp_? . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.5 mttt -82.67 173.97 11.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 66.7 128.26 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -129.26 68.44 1.41 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.25 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -159.67 -63.17 0.07 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.419 ' O ' ' N ' ' A' ' 8' ' ' ALA . 2.8 t -126.31 50.95 1.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.372 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.5 ptmm? -70.12 61.0 0.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.321 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 6' ' ' THR . . . -143.43 67.8 1.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 33.7 mt-10 -91.37 17.3 8.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 110.269 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.86 -37.29 4.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 67.99 130.7 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 109.595 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.422 ' CG2' ' N ' ' A' ' 13' ' ' HIS . 11.4 m -128.11 -143.83 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.598 ' O ' ' CE2' ' A' ' 15' ' ' PHE . 0.3 OUTLIER 77.29 157.48 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.622 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . 0.512 ' CB ' ' O ' ' A' ' 13' ' ' HIS . 6.0 t-20 83.37 -5.72 1.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.598 ' CE2' ' O ' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -155.77 53.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.2 mtp -118.67 -35.37 3.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.944 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -42.77 -38.35 2.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.139 . . . . 0.0 111.053 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -150.13 98.95 2.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 69.4 p -80.22 60.89 3.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.401 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.459 ' O ' ' C ' ' A' ' 21' ' ' LEU . 1.0 OUTLIER 177.07 -55.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.166 . . . . 0.0 110.295 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.505 ' CD1' ' O ' ' A' ' 21' ' ' LEU . 3.8 pp 35.7 87.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.249 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.417 ' O ' ' C ' ' A' ' 23' ' ' LYS . 68.4 p -97.89 -33.92 11.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.397 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.417 ' C ' ' O ' ' A' ' 22' ' ' THR . 1.5 tptt 38.52 -139.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.529 ' CG ' ' N ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -150.45 -142.47 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 110.289 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.529 ' N ' ' CG ' ' A' ' 24' ' ' ARG . 4.1 p 43.4 76.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.464 1.103 . . . . 0.0 109.336 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.3 OUTLIER 68.63 -62.13 0.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.536 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 40.4 t30 84.43 102.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.52 ' CB ' ' O ' ' A' ' 27' ' ' ASN . . . 85.4 -9.37 0.81 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.474 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -147.88 38.06 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -34.88 -49.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.49 ' HB3' ' CB ' ' A' ' 35' ' ' GLU . 24.5 m120 -163.35 38.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.416 ' O ' HG22 ' A' ' 32' ' ' VAL . 2.4 m 50.61 20.11 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.419 ' N ' ' C ' ' A' ' 31' ' ' ASN . 2.9 mp 70.34 -57.97 0.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.474 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -61.64 -33.45 73.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.49 ' CB ' ' HB3' ' A' ' 31' ' ' ASN . 6.6 pt-20 47.2 36.34 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.523 HG23 ' CD2' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -66.45 -22.83 66.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.408 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.523 ' CD2' HG23 ' A' ' 36' ' ' THR . 0.0 OUTLIER -93.56 28.78 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.483 ' CD2' ' C ' ' A' ' 37' ' ' TRP . 1.0 OUTLIER -140.97 -46.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.582 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.3 pt -103.18 -29.58 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.147 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . 0.582 ' CD1' ' O ' ' A' ' 39' ' ' ILE . 2.8 p90 35.77 59.62 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.69 -86.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 22.4 t-20 -163.47 -57.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 15.2 t -104.94 150.9 24.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.362 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.9 pttt -89.9 100.85 13.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.332 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.77 60.77 0.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 16.9 m -58.52 -32.8 46.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 67.64 82.82 0.17 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.29 160.66 4.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 109.33 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.454 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -46.65 164.22 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 1.4 m-20 -102.4 -42.17 6.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.358 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 57.46 58.14 3.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.622 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -175.21 171.29 2.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.0 -82.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.338 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 43.0 t 62.12 64.06 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . 0.527 ' CG ' ' N ' ' A' ' 56' ' ' LYS . 0.2 OUTLIER -128.97 -150.13 0.43 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.265 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.527 ' N ' ' CG ' ' A' ' 55' ' ' ARG . 7.1 pttm -128.54 173.01 10.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.122 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . 0.504 ' O ' ' CG ' ' A' ' 57' ' ' HIS . 33.0 p-80 -99.21 59.98 1.16 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 3.2 pt20 -76.78 57.7 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.581 1.176 . . . . 0.0 110.302 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.63 120.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 31.4 mmtt -45.37 134.33 6.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 18.2 m-85 -74.77 93.91 2.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 0.0 110.97 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -163.76 171.81 15.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -47.73 107.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.28 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.19 14.13 8.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.349 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 3.7 pt -102.9 -110.02 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 60.4 t60 -74.54 78.34 1.96 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.593 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.4 pp0? -111.47 52.96 0.73 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 7.6 mt 41.51 85.51 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 109.296 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -129.93 46.01 2.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.242 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' SER . . . . . 0.439 ' O ' ' N ' ' A' ' 72' ' ' LYS . 23.3 p 50.16 70.79 0.46 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.973 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 34.5 m -65.73 75.53 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 70' ' ' SER . 0.2 OUTLIER 41.43 62.6 1.47 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 0.0 109.295 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -39.84 151.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.996 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 18.9 pt-20 -134.78 51.25 2.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -45.58 167.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 37.8 mtm-85 55.31 88.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.499 ' O ' ' N ' ' A' ' 79' ' ' ASN . 0.1 OUTLIER -114.06 155.29 26.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.494 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER 33.53 -96.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.501 1.125 . . . . 0.0 109.258 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . 0.499 ' N ' ' O ' ' A' ' 77' ' ' LYS . 44.4 m-20 45.32 29.71 0.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -81.16 -52.9 6.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 109.275 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 46.22 73.09 0.19 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 110.348 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -66.99 97.62 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . 0.411 ' C ' ' CG2' ' A' ' 84' ' ' THR . 2.1 t30 -153.24 75.44 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.254 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' THR . . . . . 0.411 ' CG2' ' C ' ' A' ' 83' ' ' ASN . 0.0 OUTLIER 40.22 74.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.374 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -176.29 -38.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 2.3 m -109.33 37.87 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 0.0 109.296 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.493 ' O ' ' N ' ' A' ' 89' ' ' ALA . 17.9 m-20 -129.66 -93.04 0.43 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.44 ' HG ' ' O ' ' A' ' 87' ' ' ASP . 1.1 pp 38.75 28.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.256 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . 69.84 71.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 10.5 mmtt 52.44 -98.37 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 25.1 p -146.39 62.4 1.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.38 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 11.1 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.316 179.981 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 25.9 ttp85 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -95.42 130.16 42.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.343 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 55.13 175.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.96 -59.42 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 110.285 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 6.1 tp -145.43 -81.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 2.1 t -169.26 125.43 0.9 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.426 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.21 127.24 30.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 173.02 72.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.343 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -92.95 28.77 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.27 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -119.36 -42.08 2.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.413 ' CD2' ' O ' ' A' ' 11' ' ' HIS . 46.2 p-80 41.07 74.84 0.09 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 109.608 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -121.51 6.76 5.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -85.73 50.71 2.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.654 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -148.73 -157.65 0.84 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.542 1.151 . . . . 0.0 109.277 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 39.2 p90 -48.26 -28.79 3.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' MET . . . . . 0.502 ' C ' ' CG ' ' A' ' 17' ' ' MET . 0.4 OUTLIER -38.58 -61.31 0.72 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.978 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.502 ' CG ' ' C ' ' A' ' 16' ' ' MET . 0.0 OUTLIER 176.02 123.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.996 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 15.6 t0 -161.02 81.62 0.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.341 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -177.96 -39.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.43 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -141.23 54.14 1.55 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.295 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.432 ' O ' ' CG2' ' A' ' 22' ' ' THR . 5.3 mt -47.58 -49.33 27.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.432 ' CG2' ' O ' ' A' ' 21' ' ' LEU . 14.3 t 47.13 31.54 1.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.394 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.4 168.29 2.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -73.88 -154.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.283 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 22.7 t -83.35 50.63 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.425 ' C ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER 72.98 48.54 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.322 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 26' ' ' LYS . 45.4 t30 39.81 32.01 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.425 ' N ' ' C ' ' A' ' 26' ' ' LYS . . . -77.9 -10.37 59.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -83.21 -45.05 14.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.19 -81.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.479 ' HB2' ' CG ' ' A' ' 35' ' ' GLU . 12.4 p30 -138.34 13.44 2.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.519 ' O ' ' CG2' ' A' ' 32' ' ' VAL . 1.0 OUTLIER 57.4 18.02 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.455 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 11.6 tp 77.68 -56.36 0.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.475 ' C ' ' CG ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -59.31 -51.14 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.479 ' CG ' ' HB2' ' A' ' 31' ' ' ASN . 1.1 mt-10 71.32 20.25 5.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 39.9 p -53.44 -30.05 38.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.386 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.466 ' C ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.07 24.0 4.0 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.466 ' CD1' ' C ' ' A' ' 37' ' ' TRP . 1.6 mp -141.58 -45.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -70.74 -37.62 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 53.2 174.36 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.61 -54.36 5.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 30.8 p30 -77.09 62.42 2.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.1 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 10.6 t -80.13 149.23 30.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 110.405 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.6 mttm -56.16 -94.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 47' ' ' LYS . 39.8 mt 40.7 49.88 2.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . 0.443 ' CG2' ' O ' ' A' ' 46' ' ' VAL . 16.8 m -66.16 74.66 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.557 1.161 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -66.39 144.32 56.6 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.317 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 14.2 ptmt -65.08 129.09 38.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.34 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.459 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -45.98 164.22 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . 0.459 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.4 OUTLIER 54.89 100.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 109.28 179.948 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 3.2 m-70 -99.57 -75.14 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.617 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -166.45 160.21 15.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.53 50.09 2.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 23.1 m -96.91 59.53 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 109.295 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -118.99 82.67 1.9 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.427 1.079 . . . . 0.0 110.352 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.19 86.82 2.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . 0.408 ' CG ' ' H ' ' A' ' 58' ' ' GLN . 17.9 p-80 -122.89 -124.18 0.26 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.614 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.408 ' H ' ' CG ' ' A' ' 57' ' ' HIS . 0.2 OUTLIER 40.73 78.51 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.328 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 2.9 mtm180 -78.26 166.86 22.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.447 1.092 . . . . 0.0 110.317 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.54 178.37 10.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 25.2 p90 -174.52 131.82 0.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 0.0 111.037 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . 0.439 ' CD1' ' HG2' ' A' ' 63' ' ' GLN . 0.7 OUTLIER -168.18 169.8 10.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.439 ' HG2' ' CD1' ' A' ' 62' ' ' LEU . 21.3 pt20 -45.41 169.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.287 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -149.57 20.71 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 0.0 109.256 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.45 HD12 ' CD2' ' A' ' 68' ' ' LEU . 1.2 pt -68.59 -11.8 15.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 65' ' ' ILE . 54.2 m-70 39.76 -101.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 8.1 mm-40 -102.25 143.59 31.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.252 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.45 ' CD2' HD12 ' A' ' 65' ' ' ILE . 82.1 mt -88.74 -63.98 1.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 1.161 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.46 124.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.26 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' SER . . . . . 0.422 ' C ' ' N ' ' A' ' 72' ' ' LYS . 49.0 m -154.38 112.94 3.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.999 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.445 ' O ' ' C ' ' A' ' 72' ' ' LYS . 8.3 p -45.89 -25.99 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.445 ' C ' ' O ' ' A' ' 71' ' ' VAL . 0.8 OUTLIER 37.19 -142.07 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' MET . . . . . 0.424 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 10.6 mtt 61.11 136.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 110.947 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -67.32 123.22 19.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.175 . . . . 0.0 110.279 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 9.9 pt20 -46.99 158.96 0.11 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 21.2 ptt180 -165.18 56.33 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.296 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.436 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.2 OUTLIER -98.75 34.16 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.436 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -36.75 154.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 5.3 m120 -103.77 -0.54 29.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 14.0 t0 -156.29 92.86 1.36 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 109.356 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 76.3 mt-30 -99.94 87.94 3.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -124.53 64.73 1.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.326 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 31.4 p-10 -102.37 83.75 2.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 5.3 m -77.38 -40.58 43.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.38 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -124.77 -95.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 11.4 p -158.23 64.06 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.32 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -86.25 85.85 7.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.435 ' O ' ' CB ' ' A' ' 89' ' ' ALA . 0.7 OUTLIER -89.65 15.31 9.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . 0.435 ' CB ' ' O ' ' A' ' 88' ' ' LEU . . . 79.52 85.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.127 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -152.61 -46.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 58.2 p -111.12 64.95 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.373 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.956 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -93.67 177.23 6.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.6 pt? -41.91 122.39 2.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -123.39 170.44 10.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.299 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.55 122.37 4.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.544 ' O ' ' C ' ' A' ' 7' ' ' LYS . 11.2 t -127.58 145.99 50.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.384 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.544 ' C ' ' O ' ' A' ' 6' ' ' THR . 1.5 mtmm 28.64 81.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.319 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -134.33 -46.55 0.76 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 7.0 mt-10 70.74 -128.57 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.341 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -91.45 34.37 0.96 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 109.308 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.45 ' C ' ' CG2' ' A' ' 12' ' ' VAL . 38.1 m80 65.83 155.88 0.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.6 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.45 ' CG2' ' C ' ' A' ' 11' ' ' HIS . 2.2 t -151.98 117.07 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 67.4 t60 -159.2 -54.54 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 109.593 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -106.92 107.19 18.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -111.53 -46.27 3.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 5.2 ptp -130.41 47.57 2.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 111.022 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.452 ' SD ' ' N ' ' A' ' 18' ' ' ASP . 0.5 OUTLIER -42.75 -50.34 5.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 111.027 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.452 ' N ' ' SD ' ' A' ' 17' ' ' MET . 38.6 t70 -144.67 95.15 2.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -171.36 -41.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 110.379 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -161.96 64.07 0.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.314 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.2 mp -49.56 -79.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 12.6 t -161.04 29.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 110.381 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.5 143.1 27.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -126.39 156.2 40.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.359 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 25' ' ' VAL . 2.4 p 40.2 44.94 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.7 tptt 65.38 52.07 1.47 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 44.3 t-20 56.94 61.08 2.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.561 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . 68.17 7.82 6.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.562 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . 88.12 -8.71 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 43.4 -90.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.562 ' N ' ' O ' ' A' ' 29' ' ' ALA . 1.4 m-20 -138.07 23.73 2.8 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.539 1.15 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.507 ' O ' ' CG1' ' A' ' 32' ' ' VAL . 79.4 t 40.76 26.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.483 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER 67.87 -60.86 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.516 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 6.3 tpm_? -79.46 -27.71 41.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 0.0 110.306 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.555 ' N ' ' O ' ' A' ' 31' ' ' ASN . 9.7 pt-20 46.4 55.43 7.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.72 -18.63 65.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.419 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.518 ' O ' ' CD1' ' A' ' 38' ' ' LEU . 0.1 OUTLIER -93.45 21.27 6.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 107.994 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.518 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.4 OUTLIER -140.88 -50.77 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -70.88 -33.18 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER 56.45 111.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.984 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -91.01 -39.17 12.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER 71.73 -61.49 0.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 5.5 t -166.69 -163.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.422 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.424 ' C ' ' N ' ' A' ' 46' ' ' VAL . 31.8 mmtt -41.08 -75.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.2 mt 40.66 30.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.337 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . 0.424 ' N ' ' C ' ' A' ' 44' ' ' LYS . 43.4 t -138.21 83.46 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 63.36 84.64 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 4.8 ptpt -104.11 140.92 37.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.463 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -48.14 164.28 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.962 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . 0.463 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 8.9 t0 60.34 112.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.3 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 14.0 p-80 -151.85 79.11 1.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.59 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -74.02 93.11 2.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.53 89.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 19.6 m -92.92 53.1 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.237 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 43.5 84.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.1 pttt -109.73 60.08 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 63.1 m80 43.15 87.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.574 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -65.59 -26.26 67.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.352 179.93 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 7.2 mtt-85 -101.1 169.47 8.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 110.299 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 56.67 179.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.413 ' O ' ' O ' ' A' ' 62' ' ' LEU . 79.1 m-85 56.58 169.73 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 1.104 . . . . 0.0 111.015 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . 0.413 ' O ' ' O ' ' A' ' 61' ' ' PHE . 0.2 OUTLIER 45.63 -170.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 -179.98 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.464 ' HB2' ' CG1' ' A' ' 65' ' ' ILE . 0.6 OUTLIER -38.8 -62.57 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.294 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . 53.87 19.55 1.99 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.539 ' O ' ' CD2' ' A' ' 66' ' ' HIS . 2.0 pt -103.36 -110.44 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.539 ' CD2' ' O ' ' A' ' 65' ' ' ILE . 24.9 p80 49.03 58.65 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.583 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . 0.4 ' O ' ' O ' ' A' ' 66' ' ' HIS . 0.9 OUTLIER 61.01 126.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.264 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 69.8 mt -80.34 60.87 3.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.579 1.175 . . . . 0.0 109.274 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 40.45 87.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.112 . . . . 0.0 110.33 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 6.3 m 39.65 82.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 110.028 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 1.3 p -101.21 21.85 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.335 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.4 pttt -164.96 103.35 0.78 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -131.92 127.24 35.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 111.006 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -138.44 168.73 19.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -90.99 174.05 7.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.3 ptm85 -147.36 58.19 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.263 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 37.2 mttt -66.51 143.38 57.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.91 -37.78 84.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -82.03 53.39 2.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . 0.479 ' O ' ' CG ' ' A' ' 81' ' ' GLN . 5.1 t0 -75.15 92.29 2.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . 0.479 ' CG ' ' O ' ' A' ' 80' ' ' ASP . 14.8 pt20 47.42 -172.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . 43.32 89.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -98.73 89.4 4.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 17.2 p -134.5 93.47 3.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 1.4 pp -112.52 -11.02 13.66 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 12.1 p -174.57 58.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 176.56 65.56 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -89.58 15.22 9.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . 70.26 84.25 0.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . 0.487 ' O ' ' CB ' ' A' ' 91' ' ' THR . 0.0 OUTLIER -144.88 70.17 1.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.487 ' CB ' ' O ' ' A' ' 90' ' ' LYS . 0.0 OUTLIER 166.63 -29.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 110.37 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 1.8 mm100 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.277 179.997 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -159.46 167.18 29.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.409 HD11 ' N ' ' A' ' 4' ' ' GLU . 1.5 tm? -174.2 130.63 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 0.409 ' N ' HD11 ' A' ' 3' ' ' LEU . 13.9 pt-20 -166.97 164.01 16.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -155.27 177.48 11.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 2.6 t -147.35 135.18 21.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 110.38 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -139.4 172.93 12.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.06 127.59 10.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -140.56 14.03 2.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.03 -38.33 3.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 58.2 164.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.595 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.7 p -177.75 130.53 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -101.41 -160.66 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.578 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 17.6 t-20 -116.15 81.28 1.58 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.404 ' O ' ' N ' ' A' ' 17' ' ' MET . 4.1 m-85 -67.36 169.4 8.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 111.0 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -64.85 77.49 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.002 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.463 ' CG ' ' N ' ' A' ' 18' ' ' ASP . 15.6 ptm -61.47 -49.0 78.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 111.048 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.463 ' N ' ' CG ' ' A' ' 17' ' ' MET . 1.1 m-20 40.54 76.62 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 37.3 p -119.95 48.03 1.63 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 110.365 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -140.23 -50.31 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.289 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 11.5 mt 64.34 110.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 6.1 t -171.86 132.2 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.4 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.466 ' CD ' ' HA ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -78.43 -140.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.41 ' O ' ' C ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -111.97 173.14 6.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.41 ' C ' ' O ' ' A' ' 24' ' ' ARG . 5.4 p 39.9 52.08 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.252 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 51.0 mmtt 62.11 124.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.286 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.466 ' HA ' ' CD ' ' A' ' 23' ' ' LYS . 18.6 p-10 -71.32 -41.21 70.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.316 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.23 -14.78 41.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -89.01 39.4 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.75 -21.15 64.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 7.8 m-20 -70.26 -36.68 74.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -81.99 -8.93 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 3.0 tm? -61.19 -29.57 69.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -115.94 -25.77 7.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.299 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.493 ' O ' ' CG1' ' A' ' 39' ' ' ILE . 29.9 mt-10 61.36 23.18 13.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.272 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.464 ' CG2' ' O ' ' A' ' 36' ' ' THR . 5.2 m -89.04 30.38 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.363 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.537 ' CD1' ' O ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER -143.71 19.44 1.83 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 108.007 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.586 ' O ' ' CE2' ' A' ' 40' ' ' TYR . 0.1 OUTLIER -141.24 -37.76 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.584 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.76 -33.17 3.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . 0.586 ' CE2' ' O ' ' A' ' 38' ' ' LEU . 0.4 OUTLIER 35.0 86.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.3 mppt? -43.15 -83.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 66.85 104.49 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 9.0 t -124.01 59.48 1.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.423 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -162.51 143.13 9.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.6 pp -131.65 15.74 4.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 59.3 t 60.66 117.1 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.325 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.91 118.77 11.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -53.77 122.78 10.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.6 pp -58.22 -177.69 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 29.4 m-20 -172.37 120.78 0.42 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.333 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . 0.449 ' CD2' ' H ' ' A' ' 52' ' ' ALA . 8.5 p-80 -82.0 -74.2 0.35 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.62 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.449 ' H ' ' CD2' ' A' ' 51' ' ' HIS . . . -177.06 169.81 2.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.518 ' O ' ' CG ' ' A' ' 53' ' ' LYS . 0.1 OUTLIER -155.83 98.59 1.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 109.236 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 4.1 t -136.49 78.24 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.99 -167.7 2.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.289 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.73 178.91 5.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.162 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -175.83 53.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.575 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 10.7 pt20 -87.21 -179.32 6.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 110.333 179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.55 125.54 18.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 9.9 mmtp -42.37 158.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 109.306 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 55.9 t80 -163.47 137.94 6.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 111.006 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -157.49 162.99 38.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -135.44 99.92 4.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 110.276 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -179.57 95.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.425 ' CG2' ' N ' ' A' ' 66' ' ' HIS . 2.7 mp -97.56 -109.21 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.592 ' CD2' ' O ' ' A' ' 66' ' ' HIS . 14.9 p-80 -134.19 48.69 2.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.586 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -132.92 112.82 12.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.442 1.089 . . . . 0.0 110.312 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -162.83 69.95 0.25 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.143 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.64 157.18 10.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.325 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' SER . . . . . 0.434 ' O ' ' N ' ' A' ' 72' ' ' LYS . 57.9 m -94.41 96.83 9.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 110.021 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 4.7 m -69.83 63.69 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 70' ' ' SER . 2.1 mtmp? -157.67 62.25 0.48 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 4.4 ptt? -126.26 139.06 53.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -166.2 173.27 10.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.148 . . . . 0.0 110.3 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -120.94 125.02 46.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.289 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 7.3 mtt180 -92.59 169.71 10.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -129.4 166.07 20.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -158.57 179.57 9.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 4.3 t30 43.86 52.73 6.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -103.14 96.66 6.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -151.59 171.56 17.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 110.289 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . 61.77 99.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 87.1 m-20 -100.4 -20.46 15.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.375 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 71.7 p -131.13 -131.4 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.425 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -127.01 -95.73 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.402 HG11 ' CD2' ' A' ' 88' ' ' LEU . 92.4 t -137.18 64.84 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.47 99.64 0.31 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.402 ' CD2' HG11 ' A' ' 86' ' ' VAL . 0.2 OUTLIER -145.32 18.49 1.55 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . 69.65 64.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.274 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 50.56 -179.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.277 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 8.1 t -116.52 66.3 0.71 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.413 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.288 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.9 mtmt 53.67 -179.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.413 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER 62.11 141.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.305 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -105.76 -24.63 12.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.349 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.413 ' N ' HD13 ' A' ' 3' ' ' LEU . 7.4 tt -46.76 114.26 0.8 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.553 ' O ' ' C ' ' A' ' 7' ' ' LYS . 12.4 t -174.53 136.55 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.39 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.553 ' C ' ' O ' ' A' ' 6' ' ' THR . 0.0 OUTLIER 28.61 77.9 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.69 -8.31 58.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.353 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 46.85 -132.4 1.19 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.57 38.14 0.93 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 55.9 m-70 -145.26 -173.75 4.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.61 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.44 ' CG2' ' N ' ' A' ' 13' ' ' HIS . 11.4 m -108.32 -142.33 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.44 ' N ' ' CG2' ' A' ' 12' ' ' VAL . 3.9 p80 -154.95 49.56 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.574 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 48.07 81.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.438 ' CE2' ' HB3' ' A' ' 16' ' ' MET . 52.2 p90 -95.11 -40.51 9.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 110.974 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' MET . . . . . 0.438 ' HB3' ' CE2' ' A' ' 15' ' ' PHE . 0.0 OUTLIER -87.06 6.38 32.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 110.973 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.446 ' SD ' ' N ' ' A' ' 18' ' ' ASP . 0.0 OUTLIER -48.36 -48.88 36.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 111.006 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.446 ' N ' ' SD ' ' A' ' 17' ' ' MET . 0.9 OUTLIER -103.46 79.7 1.73 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.407 ' OG1' ' O ' ' A' ' 16' ' ' MET . 13.6 p -127.04 -54.64 1.39 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.425 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.4 tt0 -159.92 50.0 0.3 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.6 pp -162.5 91.84 0.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 6.6 t -174.47 133.23 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.424 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.23 157.72 27.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.49 ' NH2' ' CD1' ' A' ' 33' ' ' LEU . 0.8 OUTLIER -65.48 -156.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 14.3 p -83.32 49.79 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 27' ' ' ASN . 12.0 tptm 75.99 45.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 26' ' ' LYS . 7.7 p30 39.8 36.05 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.534 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . -70.34 -6.4 34.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.534 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 86.25 45.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.465 ' CB ' ' HD3' ' A' ' 24' ' ' ARG . . . -51.54 100.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.554 ' O ' ' N ' ' A' ' 35' ' ' GLU . 1.2 m-80 52.87 20.08 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.509 ' O ' ' CG1' ' A' ' 32' ' ' VAL . 75.2 t 41.1 26.68 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.49 ' CD1' ' NH2' ' A' ' 24' ' ' ARG . 0.3 OUTLIER 68.01 -60.93 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.517 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -79.33 -28.34 42.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.312 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.554 ' N ' ' O ' ' A' ' 31' ' ' ASN . 12.6 pt-20 46.69 51.22 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.7 t -60.86 -19.44 60.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 110.352 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.471 ' C ' ' CD1' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.49 22.35 5.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.49 ' CD1' ' HB2' ' A' ' 35' ' ' GLU . 1.1 mp -141.39 -50.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -68.31 -35.03 69.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . 0.433 ' O ' ' N ' ' A' ' 42' ' ' ASN . 23.6 m-85 51.21 70.71 0.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 61.07 -84.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . 0.487 ' O ' ' CG2' ' A' ' 43' ' ' THR . 1.2 m-20 51.23 90.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 109.363 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.487 ' CG2' ' O ' ' A' ' 42' ' ' ASN . 15.0 t 49.74 -179.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 110.439 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.8 mttp -129.56 98.41 4.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.261 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -92.15 57.96 3.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 96.1 t -123.32 76.83 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.431 ' O ' ' N ' ' A' ' 49' ' ' ILE . 0.0 OUTLIER -97.51 56.27 1.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.273 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.75 67.74 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.26 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.431 ' N ' ' O ' ' A' ' 47' ' ' LYS . 2.9 pt -61.23 177.71 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 0.0 109.268 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 -170.88 -41.67 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 45.5 t-80 40.34 64.54 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 178.83 174.93 0.64 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 4.0 mptt 77.03 111.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.314 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.4 ' CG1' ' HG2' ' A' ' 56' ' ' LYS . 54.9 t 66.35 102.63 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 4.6 mpt_? -67.07 76.01 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.292 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.4 ' HG2' ' CG1' ' A' ' 54' ' ' VAL . 10.3 mmmt -84.25 -177.21 6.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 23.3 t-80 66.23 14.63 9.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.6 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 9.8 mp0 52.05 100.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.243 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 15.7 ptm180 -159.01 52.66 0.4 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.74 53.83 1.17 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 24.5 p90 -171.9 159.87 5.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 0.0 110.974 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.07 174.66 7.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.324 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.414 ' O ' ' CG ' ' A' ' 63' ' ' GLN . 2.3 tt0 -103.31 92.31 4.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -179.62 95.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -88.61 -11.01 10.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -104.45 40.44 1.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.584 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 59.94 169.96 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 38.8 mt -70.25 108.18 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.01 150.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.319 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 9.7 m 61.86 136.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.995 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 7.0 p -174.73 -39.62 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.48 81.34 1.66 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.35 -78.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 111.018 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -131.62 10.32 4.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 110.29 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.89 144.68 6.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 14.1 mtm180 61.5 129.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.335 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.434 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.3 OUTLIER -122.41 128.05 50.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.2 155.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -171.77 -40.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 41.95 87.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 57.85 160.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 110.317 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -109.92 -20.52 12.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -163.78 123.49 2.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' THR . . . . . 0.458 HG23 ' CD2' ' A' ' 85' ' ' LEU . 0.6 OUTLIER -86.15 -38.6 17.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.393 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.458 ' CD2' HG23 ' A' ' 84' ' ' THR . 0.2 OUTLIER -128.66 -95.77 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 109.32 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 9.4 p -159.18 79.3 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 59.36 89.26 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.77 15.88 8.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.312 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . 53.83 59.85 4.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.15 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 91' ' ' THR . 0.2 OUTLIER 45.75 -152.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.25 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.401 ' C ' ' O ' ' A' ' 90' ' ' LYS . 15.4 p 38.64 83.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 110.413 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.44 ' O ' ' CG ' ' A' ' 92' ' ' GLN . 1.1 pp0? . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.135 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.4 mtp180 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.04 166.32 11.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.277 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -155.98 81.9 1.01 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.44 139.34 52.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.337 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -164.99 137.09 4.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 10.1 t -107.29 112.58 25.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.375 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 2.7 ptmt -63.16 157.04 23.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.123 . . . . 0.0 109.297 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -87.81 90.04 8.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.517 ' O ' ' C ' ' A' ' 10' ' ' LYS . 1.7 mm-40 -66.75 88.0 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 110.295 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.517 ' C ' ' O ' ' A' ' 9' ' ' GLU . 6.9 mtpt 31.57 58.44 0.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -99.87 160.51 14.25 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.092 . . . . 0.0 109.595 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.526 ' O ' ' CG ' ' A' ' 13' ' ' HIS . 0.3 OUTLIER -125.65 6.76 4.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.271 -179.95 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.526 ' CG ' ' O ' ' A' ' 12' ' ' VAL . 27.6 p80 49.35 46.45 23.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.608 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 15.1 t30 46.79 90.73 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -109.0 171.54 7.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 111.022 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 2.7 ptt? -78.1 53.66 1.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 110.997 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.401 ' O ' ' CD2' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -90.01 -35.77 15.32 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 30.5 t0 -88.15 67.13 8.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 8.4 p -130.15 -48.31 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.417 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -120.41 57.09 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.294 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.401 ' CD2' ' O ' ' A' ' 17' ' ' MET . 1.6 pp -167.6 109.63 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 1.5 m 38.17 90.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.396 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.473 ' CG ' ' HA ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -74.58 -130.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.415 ' C ' ' CG1' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -157.86 178.03 10.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.338 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.455 ' O ' ' CG2' ' A' ' 25' ' ' VAL . 0.5 OUTLIER 39.33 73.41 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 109.244 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.415 ' C ' ' CG ' ' A' ' 27' ' ' ASN . 7.9 mptt 68.27 -72.68 0.09 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.473 ' HA ' ' CG ' ' A' ' 23' ' ' LYS . 0.3 OUTLIER -163.05 55.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.504 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . 79.79 -2.8 2.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.504 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 85.25 35.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -47.87 101.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.465 ' HB3' ' CG ' ' A' ' 35' ' ' GLU . 16.1 m-20 53.63 20.68 2.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.438 ' O ' ' N ' ' A' ' 34' ' ' ARG . 2.8 m 44.96 23.63 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.439 ' N ' ' C ' ' A' ' 31' ' ' ASN . 1.8 mm? 69.76 -59.48 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.473 ' C ' ' CG ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER -61.7 -44.2 97.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.972 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.473 ' CG ' ' C ' ' A' ' 34' ' ' ARG . 0.8 OUTLIER 62.9 65.17 0.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.345 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 7.3 p -92.68 -23.08 19.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.167 . . . . 0.0 110.383 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -93.03 -4.77 51.95 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.471 ' CD2' ' HA ' ' A' ' 35' ' ' GLU . 2.1 mm? -93.55 -26.5 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.7 pt -84.37 -26.83 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER 48.64 -173.36 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -135.93 -170.34 2.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 17.3 m-20 -145.77 93.13 2.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.5 m 37.77 -155.32 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 110.423 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 52.7 mtmt -86.99 100.2 12.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.315 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 pp -103.54 60.06 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 109.26 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 68.8 t -128.8 -75.31 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.88 67.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.46 117.32 3.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.2 pp -54.14 176.39 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 18.3 m-20 -141.25 -47.32 0.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 17.2 p80 -176.09 -42.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 109.604 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 55.9 171.07 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 109.277 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER 60.36 102.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 20.0 t -122.9 -121.93 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.261 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -145.18 67.17 1.23 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.302 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.55 63.89 1.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 4.4 m170 -104.11 63.66 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.598 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 53.09 173.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.294 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 19.3 mtm-85 50.97 83.72 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.48 16.72 2.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -153.98 67.44 0.74 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 110.979 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -140.74 155.83 46.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -133.92 135.49 43.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 110.271 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.22 14.16 8.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.427 ' CG2' ' N ' ' A' ' 66' ' ' HIS . 10.2 mt -102.91 -109.99 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.427 ' N ' ' CG2' ' A' ' 65' ' ' ILE . 0.5 OUTLIER 62.58 63.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 109.597 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -141.05 52.98 1.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.35 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.86 -179.55 6.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.224 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 5.1 mtp180 58.29 161.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.264 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 14.9 m -163.3 87.99 0.57 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 0.0 109.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . 0.418 ' O ' ' C ' ' A' ' 72' ' ' LYS . 53.4 t -39.59 -79.73 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.418 ' C ' ' O ' ' A' ' 71' ' ' VAL . 12.4 tttt 38.92 -140.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 109.236 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 6.7 mtm 38.66 83.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 111.009 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -96.94 107.65 20.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 3.9 mm100 -97.8 170.92 8.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 110.321 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 20.3 mtt85 57.43 173.78 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.271 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.446 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.6 OUTLIER 64.11 176.88 0.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.446 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.31 155.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 -179.973 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -171.81 -40.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.276 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 59.5 99.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.269 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.13 -57.81 2.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.263 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -160.8 67.39 0.32 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . 0.406 ' O ' ' C ' ' A' ' 84' ' ' THR . 5.1 p30 -95.23 100.6 12.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' THR . . . . . 0.406 ' C ' ' O ' ' A' ' 83' ' ' ASN . 1.5 p 37.94 78.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.94 -10.78 59.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.543 ' CG2' ' N ' ' A' ' 87' ' ' ASP . 0.9 OUTLIER -141.21 -98.13 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.543 ' N ' ' CG2' ' A' ' 86' ' ' VAL . 25.3 t0 -158.9 171.63 19.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 87' ' ' ASP . 0.7 OUTLIER 37.74 31.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . 51.18 80.74 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER 67.06 129.36 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 1.16 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 11.8 t -102.04 57.75 0.82 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 110.362 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 5.1 pt20 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.314 -179.999 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.487 ' CG ' ' O ' ' A' ' 1' ' ' ARG . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 tmtm? -166.39 -67.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -95.07 58.71 2.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.257 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 178.55 77.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.329 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 12.8 tp -169.29 67.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.3 t 39.94 68.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.368 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.21 126.25 26.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -95.27 126.86 40.87 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -140.47 13.69 2.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 10.5 ptpt -114.59 -36.36 4.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 74.6 -172.57 0.12 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 109.592 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.5 m -83.22 81.87 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.2 m-70 -101.73 -63.77 1.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.617 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 27.0 m-20 -171.4 86.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.299 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 31.5 t80 -86.03 -63.8 1.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' MET . . . . . 0.51 ' C ' ' CG ' ' A' ' 17' ' ' MET . 2.2 ptt? -114.89 52.2 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.51 ' CG ' ' C ' ' A' ' 16' ' ' MET . 0.1 OUTLIER 176.21 123.18 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 110.995 -179.952 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.9 p30 176.81 83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.356 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 74.5 p -117.17 -37.27 3.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 110.396 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -174.93 68.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 110.288 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -73.67 64.65 0.93 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.935 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -139.58 115.36 10.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 110.42 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.4 159.26 43.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.571 1.169 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.461 ' O ' ' N ' ' A' ' 26' ' ' LYS . 0.1 OUTLIER -128.89 155.44 45.26 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.159 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.561 ' CG2' ' O ' ' A' ' 25' ' ' VAL . 0.8 OUTLIER 38.03 31.46 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 -179.938 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.541 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.6 OUTLIER 71.06 60.64 0.18 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.541 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 2.8 t-20 85.33 -48.23 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.275 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.467 ' HA ' ' CG2' ' A' ' 25' ' ' VAL . . . 72.21 -57.86 0.61 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -176.52 74.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -39.98 -55.38 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LEU . 12.5 m-80 -171.7 34.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.652 ' O ' ' CG2' ' A' ' 32' ' ' VAL . 0.7 OUTLIER 41.79 27.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.31 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.522 ' O ' ' CB ' ' A' ' 34' ' ' ARG . 0.6 OUTLIER 34.88 64.95 0.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.522 ' CB ' ' O ' ' A' ' 33' ' ' LEU . 9.8 ttt180 156.8 -24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.266 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.49 ' HB3' ' CG ' ' A' ' 38' ' ' LEU . 8.6 mt-10 61.84 69.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 110.336 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.646 ' CG2' ' CE3' ' A' ' 37' ' ' TRP . 1.8 t -83.58 -24.06 31.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.646 ' CE3' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -88.07 -7.23 57.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 107.999 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.49 ' CG ' ' HB3' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -93.57 -24.47 17.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.334 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 30.7 pt -100.99 -46.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER 55.91 178.14 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.09 . . . . 0.0 110.998 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.2 mmmt 53.47 87.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 82.6 m-20 -143.02 93.92 2.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.339 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.5 t -39.0 -46.98 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 110.45 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.42 174.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.271 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.1 mt 41.85 70.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 11.1 p -139.8 109.64 3.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 51.73 76.26 0.18 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.6 157.11 7.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.465 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -47.36 164.29 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 179.94 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . 0.465 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -153.33 -46.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -152.65 -66.26 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.572 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -173.22 141.21 0.92 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.24 -76.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 8.2 p -144.85 18.49 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 59.46 85.9 0.1 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.9 mttt -75.47 91.18 2.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . 0.417 ' CG ' ' H ' ' A' ' 58' ' ' GLN . 17.1 t-160 -122.7 -124.2 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 0.0 109.591 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.417 ' H ' ' CG ' ' A' ' 57' ' ' HIS . 10.9 pt20 -172.17 39.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 42.12 86.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.371 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 4.3 mmmm 48.14 90.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -43.3 121.53 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 110.977 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -101.03 173.7 6.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.557 ' CG ' ' O ' ' A' ' 63' ' ' GLN . 1.2 tt0 -96.77 69.36 2.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.142 . . . . 0.0 110.279 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.53 42.34 1.04 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.426 HD12 ' N ' ' A' ' 66' ' ' HIS . 2.6 pp -131.89 -53.61 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.426 ' N ' HD12 ' A' ' 65' ' ' ILE . 66.4 t-80 -69.37 84.92 0.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.624 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 -97.48 154.68 17.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.261 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.9 mt -72.92 171.86 11.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.94 162.27 33.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 64.68 144.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.933 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 14.4 t -92.94 61.31 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.325 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 61.47 112.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.247 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.3 ptm -161.62 54.82 0.26 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 0.0 110.956 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -150.09 171.04 17.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -46.79 172.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 48.9 mtt180 60.39 170.62 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.311 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 1.9 mttt 67.52 175.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -112.27 163.1 14.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -171.89 -39.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -77.6 170.13 17.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.102 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -138.63 119.56 14.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -114.75 -172.93 2.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.122 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 2.0 m120 61.09 150.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 109.35 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' THR . . . . . 0.454 ' CB ' HD23 ' A' ' 85' ' ' LEU . 66.7 p -41.49 -42.17 2.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.454 HD23 ' CB ' ' A' ' 84' ' ' THR . 0.4 OUTLIER 178.46 -36.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.43 ' CG1' ' O ' ' A' ' 85' ' ' LEU . 9.2 p 46.15 30.19 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.307 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.498 ' O ' ' N ' ' A' ' 89' ' ' ALA . 68.2 m-20 -62.21 -92.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.34 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.432 ' HG ' ' O ' ' A' ' 87' ' ' ASP . 1.2 pp 38.77 28.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . 0.498 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . 51.61 88.65 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.37 59.57 0.59 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 59.6 p 45.54 25.7 0.26 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 110.437 -179.93 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.35 -179.948 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.8 ttp180 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.01 139.67 17.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 7.7 tt -149.61 126.1 10.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -122.86 -57.44 1.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.327 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -40.61 106.33 0.05 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 109.307 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 13.6 t -71.41 124.74 25.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 110.37 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLU . 0.0 OUTLIER -63.33 120.86 12.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 46.59 -95.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.274 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 7' ' ' LYS . 1.6 mm-40 75.17 10.88 3.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.432 1.083 . . . . 0.0 110.336 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.12 -44.39 2.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.509 ' O ' ' C ' ' A' ' 12' ' ' VAL . 0.1 OUTLIER 70.0 173.58 0.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.605 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.509 ' C ' ' O ' ' A' ' 11' ' ' HIS . 18.5 m 32.13 87.26 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -68.07 -63.2 1.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.619 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 7.5 m120 -71.0 93.68 1.02 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.595 ' O ' ' CD2' ' A' ' 15' ' ' PHE . 44.4 p90 -98.59 108.35 21.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 8.6 mtt 40.94 82.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 11.7 mtt -52.12 -42.25 63.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.579 1.174 . . . . 0.0 110.977 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 40.6 89.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.55 1.156 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 15.1 t -171.02 -41.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 34.4 tt0 -59.62 -59.49 5.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 110.291 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 84.3 mt -132.2 77.58 1.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.427 ' O ' ' O ' ' A' ' 23' ' ' LYS . 51.1 p -60.97 -60.24 4.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.427 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.427 ' O ' ' O ' ' A' ' 22' ' ' THR . 11.6 tptm 56.89 161.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.1 mtp180 -150.29 142.13 23.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.095 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.46 HG21 ' CB ' ' A' ' 28' ' ' ALA . 4.2 p 39.74 34.84 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.521 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER 44.56 43.1 6.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.521 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 39.9 t30 83.91 -47.8 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.512 ' CB ' ' O ' ' A' ' 27' ' ' ASN . . . 85.22 -9.38 0.83 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . 65.19 34.08 8.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -45.8 101.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.523 ' O ' ' N ' ' A' ' 35' ' ' GLU . 3.7 m-80 50.78 23.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.612 ' O ' ' CG2' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 42.35 22.72 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.51 ' N ' ' C ' ' A' ' 31' ' ' ASN . 7.0 tt 66.5 -61.58 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.113 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.534 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.19 -15.85 61.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.26 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.523 ' N ' ' O ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER 53.61 65.31 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.128 . . . . 0.0 110.297 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -79.34 -22.22 44.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.435 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.603 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -92.96 -4.93 51.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 108.003 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.475 ' CD2' ' HB3' ' A' ' 35' ' ' GLU . 2.0 mm? -93.59 -24.51 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.2 pt -86.95 -40.17 13.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 47.09 85.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 110.969 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -116.58 110.37 18.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -142.64 -55.24 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 8.7 t -147.84 117.07 6.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.392 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.3 pttm -142.18 54.21 1.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -159.85 57.51 0.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 30.6 m -56.25 -41.78 71.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 57.47 164.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.2 85.99 6.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.9 pp -52.44 175.95 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -168.91 88.65 0.2 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 16.3 t-80 -110.56 -63.0 1.44 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.627 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -176.23 93.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.272 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -113.47 -87.2 0.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.254 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.462 ' CG1' ' HE2' ' A' ' 56' ' ' LYS . 19.3 t -113.62 66.76 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.278 -179.916 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -92.29 53.86 2.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 110.321 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.462 ' HE2' ' CG1' ' A' ' 54' ' ' VAL . 20.5 mtmt -54.57 129.67 37.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -87.55 60.59 6.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.601 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 40.75 87.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.305 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -78.79 100.68 7.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.128 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.95 159.96 37.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 7.4 t80 57.45 158.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 111.034 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -163.53 179.3 7.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.156 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.499 ' O ' ' CB ' ' A' ' 64' ' ' ALA . 4.9 pm0 -60.31 155.13 18.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' A' ' 63' ' ' GLN . . . 84.04 101.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.293 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.8 pt -103.02 -110.02 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -103.15 75.86 1.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 109.602 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 4.1 mm-40 46.82 -173.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.159 . . . . 0.0 110.292 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.25 169.39 5.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.0 152.05 23.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.303 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 6.6 m 55.5 166.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.012 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 9.1 p -143.44 17.43 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 11.6 mttt -87.17 56.07 3.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.4 mtt -58.64 174.53 0.32 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.995 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -98.09 108.25 20.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.282 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -141.73 175.95 9.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.9 mtt85 61.65 140.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.279 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.491 ' O ' ' N ' ' A' ' 79' ' ' ASN . 0.0 OUTLIER -171.12 -170.69 0.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.432 ' HG ' ' CG ' ' A' ' 77' ' ' LYS . 0.1 OUTLIER 37.64 -96.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . 0.491 ' N ' ' O ' ' A' ' 77' ' ' LYS . 22.6 m-80 44.35 36.15 1.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -139.49 -54.43 0.56 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -91.65 73.91 5.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 110.27 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -89.97 -99.84 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . 0.409 ' O ' ' N ' ' A' ' 85' ' ' LEU . 38.2 m-80 -91.57 -20.47 21.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER 67.58 -66.01 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.437 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.409 ' N ' ' O ' ' A' ' 83' ' ' ASN . 0.0 OUTLIER -129.87 -95.56 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 87.5 t 64.33 83.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.581 ' O ' ' CG ' ' A' ' 88' ' ' LEU . 2.5 m-20 -145.63 -93.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.323 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.581 ' CG ' ' O ' ' A' ' 87' ' ' ASP . 0.3 OUTLIER 89.97 -21.4 0.13 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -80.68 -49.91 10.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 54.61 177.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.258 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 37.6 p 38.93 85.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.378 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 44.8 tt0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.42 1.075 . . . . 0.0 110.33 179.972 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.267 -0.271 . . . . 0.0 110.267 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 52.42 86.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.329 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.29 -75.41 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -67.08 81.14 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.279 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -77.66 175.0 10.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.549 ' O ' ' C ' ' A' ' 7' ' ' LYS . 1.2 t 41.92 79.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.416 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.549 ' C ' ' O ' ' A' ' 6' ' ' THR . 2.1 mtpt 27.46 -137.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -150.13 -46.89 0.13 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.502 ' O ' ' C ' ' A' ' 10' ' ' LYS . 3.3 mt-10 43.57 67.07 0.7 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.502 ' C ' ' O ' ' A' ' 9' ' ' GLU . 3.4 mtpt 32.64 74.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.407 ' O ' ' O ' ' A' ' 9' ' ' GLU . 14.4 m-70 72.85 175.61 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.128 . . . . 0.0 109.609 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -129.99 7.08 2.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.7 75.43 0.28 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 109.58 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 46.03 93.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 109.281 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -105.46 61.43 0.67 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 18.2 mtt 38.09 71.45 0.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 111.037 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.463 ' CG ' ' N ' ' A' ' 18' ' ' ASP . 9.7 ptt? -148.74 -48.96 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.133 . . . . 0.0 111.017 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.463 ' N ' ' CG ' ' A' ' 17' ' ' MET . 4.8 m-20 51.29 54.91 10.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -38.33 -74.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.411 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -163.84 63.11 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.16 . . . . 0.0 110.315 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.476 ' N ' ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -100.87 -12.84 18.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.411 ' N ' HD21 ' A' ' 21' ' ' LEU . 12.6 t -147.35 29.92 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.5 pttt -61.13 143.04 56.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -127.71 156.99 41.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.319 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.491 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 47.8 t 40.27 34.06 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.606 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.5 OUTLIER 84.18 -42.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.606 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 3.7 t-20 91.23 110.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.559 ' CB ' ' O ' ' A' ' 27' ' ' ASN . . . 88.41 -9.62 0.49 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -88.88 -45.97 9.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 58.77 -85.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.494 ' O ' ' N ' ' A' ' 35' ' ' GLU . 26.9 m120 -138.19 25.8 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 3.2 m 43.41 27.34 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.441 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 52.61 21.37 1.82 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 1.6 ttt180 -144.82 -50.19 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 110.302 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 31' ' ' ASN . 0.7 OUTLIER 71.61 46.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.8 m -87.94 27.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 110.448 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -143.71 19.02 1.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 107.995 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.578 ' CD1' ' N ' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.16 -35.74 0.46 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.447 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -97.75 -35.51 5.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 54.03 -176.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 6.5 mppt? -129.57 108.6 10.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.346 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 3.1 t30 -170.95 91.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 8.6 t 39.88 34.94 0.2 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.344 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . 0.461 ' O ' ' CG ' ' A' ' 44' ' ' LYS . 0.6 OUTLIER -59.92 112.75 1.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 46' ' ' VAL . 1.1 mt 45.23 50.9 9.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . 0.433 ' CG2' ' O ' ' A' ' 46' ' ' VAL . 4.6 p 40.57 32.98 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 68.76 168.44 0.28 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -52.61 149.82 5.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.1 pt -56.29 172.69 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -102.49 83.54 2.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 6.4 p80 -51.0 -43.69 60.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.587 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -176.96 108.76 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 47.23 87.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.088 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 1.4 p -115.17 23.68 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -159.26 87.94 0.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.253 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -80.16 56.08 2.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 25.8 m170 -123.02 -124.13 0.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.615 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -71.72 76.02 0.84 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 110.263 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 4.3 mtm180 175.53 99.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -151.54 177.32 10.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.594 ' O ' ' CD2' ' A' ' 61' ' ' PHE . 46.3 p90 -64.52 111.3 2.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 111.016 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -44.3 -33.52 1.63 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 109.333 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.5 ' O ' ' CB ' ' A' ' 64' ' ' ALA . 0.0 OUTLIER -41.15 104.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.353 179.948 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . 0.5 ' CB ' ' O ' ' A' ' 63' ' ' GLN . . . 83.68 100.74 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 1.142 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.413 ' CG2' ' N ' ' A' ' 66' ' ' HIS . 12.6 mt -98.94 -109.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.413 ' N ' ' CG2' ' A' ' 65' ' ' ILE . 0.1 OUTLIER -83.49 79.84 9.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 109.634 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 7.3 mm-40 47.77 -174.97 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.1 pp -157.14 167.06 31.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -41.36 150.15 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 64.7 92.99 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 110.027 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 74.6 t -82.52 59.44 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt 66.22 137.26 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.295 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 9.4 ptp -44.05 148.61 0.4 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 34.1 mm-40 -121.88 169.61 10.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.296 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -47.37 168.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.85 159.38 33.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.305 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.19 173.69 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -178.98 -40.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -93.8 33.1 1.34 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.2 t70 64.91 176.33 0.2 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 70.62 122.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . 0.472 ' O ' ' ND2' ' A' ' 83' ' ' ASN . . . -176.26 105.41 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . 0.472 ' ND2' ' O ' ' A' ' 82' ' ' ALA . 1.2 p30 58.25 153.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 19.2 p -67.11 -70.26 0.26 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.407 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -125.86 -95.71 0.45 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 7.4 p 43.71 37.39 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.328 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -105.01 60.91 0.69 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 4.5 pp -68.18 -30.49 69.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -170.14 -42.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 12.8 mttt 65.89 -86.4 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 2.3 t -159.7 59.28 0.38 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 110.403 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.317 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 tttp -143.11 -66.04 0.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.0 tp 48.68 94.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -121.49 -58.69 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 110.275 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.15 76.69 1.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 1.166 . . . . 0.0 109.313 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.418 ' O ' ' CG2' ' A' ' 6' ' ' THR . 1.0 OUTLIER -76.4 79.62 3.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 110.455 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.27 147.87 49.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -144.28 71.54 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.5 pt-20 -92.81 28.75 1.97 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.83 -42.85 2.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.2 m80 -68.4 165.6 18.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.634 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.2 m -125.4 101.02 7.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 13.3 p-80 -134.89 71.7 1.45 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.584 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 54.1 m-80 -91.7 -8.63 46.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.34 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 24.2 t80 61.04 56.99 2.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 111.031 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.2 ptt? 178.48 -35.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 111.044 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -39.37 -37.74 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.997 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -177.84 101.74 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.148 . . . . 0.0 109.274 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 6.3 t -80.95 -40.94 23.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.368 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' O ' ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER 176.05 72.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 110.283 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.503 ' CD1' ' O ' ' A' ' 21' ' ' LEU . 3.8 pp 35.59 87.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 0.0 109.34 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 3.8 m -70.11 -66.83 0.55 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 110.436 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.39 173.03 12.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 109.314 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 32.9 mtt180 -127.05 156.82 41.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.488 ' CG1' ' O ' ' A' ' 25' ' ' VAL . 70.6 t 49.57 39.15 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.564 ' N ' ' CD ' ' A' ' 26' ' ' LYS . 0.1 OUTLIER 55.83 27.93 11.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 9.8 t30 61.37 92.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.248 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.564 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . -151.75 21.08 0.7 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.564 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 88.41 38.33 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -52.26 102.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.269 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.497 ' C ' ' CG1' ' A' ' 32' ' ' VAL . 38.2 m-20 61.61 14.97 6.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.497 ' CG1' ' C ' ' A' ' 31' ' ' ASN . 1.4 m 62.86 12.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.416 ' CB ' ' O ' ' A' ' 32' ' ' VAL . 10.1 tp 82.19 -50.05 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.7 ttm105 -63.72 -52.82 58.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.488 ' HG2' ' CB ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 74.28 37.8 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.402 ' O ' ' CE3' ' A' ' 37' ' ' TRP . 13.3 m -89.14 37.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.38 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.402 ' CE3' ' O ' ' A' ' 36' ' ' THR . 1.7 m95 -142.59 -17.85 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.469 ' CD2' ' HB3' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -93.86 -20.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.5 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 26.1 pt -103.59 -48.61 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . 0.517 ' CD2' ' O ' ' A' ' 40' ' ' TYR . 16.7 p90 35.07 91.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -99.49 -64.79 1.01 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 67.4 m-20 55.98 98.73 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.0 t -135.19 -45.61 0.7 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.123 . . . . 0.0 110.407 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.4 pttp -58.4 154.15 14.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.8 mt 42.45 67.78 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . 0.406 HG13 ' N ' ' A' ' 47' ' ' LYS . 10.7 p -101.18 -30.27 3.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' ILE . 15.3 mmtm 64.66 46.89 3.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.93 89.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 47' ' ' LYS . 1.1 pt -59.9 -176.64 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . 0.456 ' O ' ' CB ' ' A' ' 51' ' ' HIS . 2.0 t0 -84.54 -37.32 21.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 109.277 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . 0.508 ' CG ' ' N ' ' A' ' 52' ' ' ALA . 9.0 t60 166.3 -85.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.611 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.508 ' N ' ' CG ' ' A' ' 51' ' ' HIS . . . -165.89 176.36 7.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 62.85 93.82 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 3.4 p -172.46 97.91 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -130.06 -150.2 0.42 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.261 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -91.79 -177.75 4.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -162.58 60.67 0.21 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.568 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 7.4 mt-30 -93.36 69.43 4.27 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.496 1.123 . . . . 0.0 110.305 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.29 90.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 110.252 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.89 -174.38 1.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 4.9 m-85 47.63 98.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 3.5 pp -92.37 -32.87 14.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.574 1.171 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.71 170.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.298 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -179.61 95.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.292 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.489 ' O ' ' CG2' ' A' ' 65' ' ' ILE . 1.9 mt 53.54 91.36 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -131.68 68.23 1.5 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.465 1.103 . . . . 0.0 109.581 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 59.1 mt-30 -152.47 175.11 13.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.347 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.2 mt 64.73 168.17 0.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -42.47 160.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.252 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 2.3 m -95.98 173.26 7.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.016 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 5.0 m -67.27 -10.5 12.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -144.27 139.35 28.56 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 3.0 ptt? -103.42 166.31 10.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . 0.442 ' O ' ' C ' ' A' ' 75' ' ' GLN . 2.4 mp0 -119.68 -179.55 3.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . 0.442 ' C ' ' O ' ' A' ' 74' ' ' GLU . 3.4 tt0 35.34 -146.58 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.148 . . . . 0.0 110.293 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 7.8 mtm-85 -147.47 147.19 29.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 14.4 pttp -93.69 -29.02 15.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -112.24 163.11 14.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . 0.456 ' O ' ' CB ' ' A' ' 80' ' ' ASP . 28.0 t30 -171.86 -39.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.27 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . 0.456 ' CB ' ' O ' ' A' ' 79' ' ' ASN . 4.2 t0 78.8 -59.7 0.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER 66.31 60.5 0.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.148 . . . . 0.0 110.335 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -61.32 -100.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 46.7 t30 69.52 146.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 42.5 p 39.01 58.06 1.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 110.365 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 1.3 pp -95.64 -11.04 27.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 87.7 t 62.2 80.68 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.085 . . . . 0.0 109.298 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -73.19 82.45 1.32 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -65.38 -26.15 67.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -51.13 -60.31 3.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 23.7 tttp -75.78 104.23 6.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 6.3 t -91.55 66.71 5.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.448 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.31 -179.972 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.31 -0.256 . . . . 0.0 110.31 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.69 136.92 57.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -137.9 124.7 21.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 8.0 mp0 -152.42 148.33 27.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.417 ' HG ' ' N ' ' A' ' 6' ' ' THR . 0.2 OUTLIER -160.7 144.57 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.263 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.417 ' N ' ' HG ' ' A' ' 5' ' ' LEU . 10.3 t -82.32 154.52 25.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.391 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.21 -43.12 99.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 60.44 108.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.517 ' O ' ' C ' ' A' ' 10' ' ' LYS . 2.1 tt0 -76.14 79.76 2.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.093 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.517 ' C ' ' O ' ' A' ' 9' ' ' GLU . 11.5 mtpt 31.32 42.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.435 ' N ' ' O ' ' A' ' 9' ' ' GLU . 23.0 m-70 47.8 -173.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.548 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.41 ' O ' ' CB ' ' A' ' 13' ' ' HIS . 86.9 t 64.88 -85.2 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.352 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.434 ' NE2' ' OE1' ' A' ' 9' ' ' GLU . 0.3 OUTLIER 81.03 150.65 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.117 . . . . 0.0 109.624 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 58.5 m-80 -41.96 104.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -121.71 -52.6 2.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.99 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 3.7 mtm -78.19 58.43 2.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.024 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -54.52 -45.45 73.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.977 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 45.29 92.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.259 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 24.5 p -125.08 -51.75 1.66 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.399 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.1 pt20 -117.09 -46.88 2.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.8 mt -89.67 71.01 7.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.273 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 2.3 t -112.6 -30.34 7.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.437 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.34 -161.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.31 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.28 157.37 44.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.283 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.469 ' CG1' ' HB2' ' A' ' 28' ' ' ALA . 13.1 p 42.4 48.02 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.518 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER 39.5 33.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.277 179.954 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.518 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 5.0 t-20 84.27 -49.02 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.128 . . . . 0.0 109.278 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.469 ' HB2' ' CG1' ' A' ' 25' ' ' VAL . . . 70.45 -59.09 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.443 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -178.04 77.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -37.35 -63.08 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.517 ' C ' HG13 ' A' ' 32' ' ' VAL . 3.4 m120 -160.51 26.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.604 ' O ' ' N ' ' A' ' 34' ' ' ARG . 5.0 p 40.86 24.37 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.512 ' N ' ' O ' ' A' ' 31' ' ' ASN . 4.8 tt 63.47 -63.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.604 ' N ' ' O ' ' A' ' 32' ' ' VAL . 2.9 ptp180 -73.64 -9.56 58.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.269 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.487 ' N ' ' O ' ' A' ' 31' ' ' ASN . 8.9 pt-20 41.62 67.22 0.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 110.317 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.448 HG23 ' CE3' ' A' ' 37' ' ' TRP . 0.9 OUTLIER -78.36 -14.03 59.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.432 1.083 . . . . 0.0 110.395 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.597 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -90.14 -9.22 49.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 108.032 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.602 ' N ' ' CD2' ' A' ' 38' ' ' LEU . 0.4 OUTLIER -93.86 -38.78 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.6 pt -84.09 -41.69 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER 56.64 161.12 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -77.19 100.34 5.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -152.0 87.78 1.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 32.1 p -147.72 -60.48 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.391 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.12 107.03 16.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 16.2 mt -81.71 57.68 3.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 87.8 t -135.99 90.5 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.47 15.0 2.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.6 143.98 53.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.328 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -60.46 -165.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -170.29 -42.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 2.6 t60 50.21 77.99 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.556 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.5 154.6 38.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.514 ' O ' ' CG ' ' A' ' 53' ' ' LYS . 1.0 OUTLIER -156.13 98.48 1.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 12.1 t -125.42 74.06 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.58 119.57 3.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.331 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.1 pttm -109.32 167.05 10.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 57' ' ' HIS . 0.7 OUTLIER -149.2 75.04 1.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.547 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 15.1 pt20 -162.97 144.39 9.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 -124.74 140.66 52.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.339 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.84 105.8 0.72 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 6.4 p90 -136.47 134.95 38.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 111.005 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -138.11 166.73 23.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -129.65 103.52 6.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.313 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -179.6 95.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.291 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.433 ' CG2' ' N ' ' A' ' 66' ' ' HIS . 11.1 mt -102.22 -109.95 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.453 ' CG ' ' O ' ' A' ' 66' ' ' HIS . 0.3 OUTLIER -131.79 50.67 2.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.617 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . 0.411 ' O ' ' CG ' ' A' ' 67' ' ' GLN . 0.0 OUTLIER -72.73 60.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.15 . . . . 0.0 110.315 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 13.2 mt -63.67 174.34 1.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.284 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.436 ' NH1' ' HB2' ' A' ' 69' ' ' ARG . 1.4 mtm105 -110.02 163.87 13.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.298 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' SER . . . . . 0.416 ' O ' ' N ' ' A' ' 72' ' ' LYS . 0.1 OUTLIER -142.4 81.37 1.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.991 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 19.4 m -70.12 61.81 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 74' ' ' GLU . 15.0 mmtt 42.56 39.41 1.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.167 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 35.9 mtp 66.61 -68.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 72' ' ' LYS . 1.4 tt0 39.46 78.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.336 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -135.96 66.31 1.5 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 110.318 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 14.8 mtp85 39.05 90.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.278 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.4 176.05 4.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.72 163.11 14.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -171.88 -39.6 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.68 89.61 0.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -169.85 112.39 0.47 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -173.78 176.96 2.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.299 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -168.72 156.86 8.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.123 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 36.8 m -41.15 -80.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 110.401 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -162.39 -43.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.328 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 8.1 p -175.4 58.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 18.3 t0 -132.6 62.13 1.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.66 -25.45 64.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -54.84 -61.65 2.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.453 1.096 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 77.2 178.76 0.15 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.34 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.6 p -73.94 60.53 0.75 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.575 1.172 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 60.63 150.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -176.14 127.42 0.21 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -177.7 151.35 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.31 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -178.61 123.84 0.1 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -143.78 81.07 1.68 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.4 ptmt -63.08 -176.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.01 90.93 0.46 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.504 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -65.17 85.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 110.264 -179.942 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.504 ' C ' ' O ' ' A' ' 9' ' ' GLU . 8.6 mtpt 31.54 61.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 3.9 p-80 -68.04 118.84 11.74 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 109.567 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.5 p -177.83 130.0 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 8.3 m-70 -155.41 -170.25 3.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.571 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -56.91 99.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 23.2 m-85 -78.58 174.02 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 111.032 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.3 ptt? -81.64 51.72 1.74 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 111.025 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.1 mmt -49.74 -39.17 36.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 111.006 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -114.54 77.23 1.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 45.3 p -55.74 -57.67 11.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 110.4 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 15.1 tt0 -176.78 75.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.31 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -75.04 58.56 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 1.4 m 38.16 90.31 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 110.408 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.37 -161.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.28 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 38.3 mtt180 -133.5 159.87 39.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.327 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.447 ' O ' ' N ' ' A' ' 29' ' ' ALA . 64.4 t 40.48 46.7 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.452 ' HG3' ' CD1' ' A' ' 33' ' ' LEU . 0.2 OUTLIER 42.28 52.42 4.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.415 ' O ' ' CB ' ' A' ' 28' ' ' ALA . 55.8 t30 57.89 44.75 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.25 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.502 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . 77.6 -3.0 2.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 84.4 40.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.258 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.11 101.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.487 ' O ' ' N ' ' A' ' 35' ' ' GLU . 6.1 m-80 62.14 13.47 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.426 1.079 . . . . 0.0 109.273 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.619 ' O ' ' CG1' ' A' ' 32' ' ' VAL . 1.1 t 65.2 8.91 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.452 ' CD1' ' HG3' ' A' ' 26' ' ' LYS . 0.1 OUTLIER 64.37 11.91 6.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -154.3 -40.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.502 ' HB3' ' CD2' ' A' ' 38' ' ' LEU . 0.0 OUTLIER 82.46 81.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.28 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.517 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 3.5 t -96.0 -15.54 22.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.401 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.586 ' HA ' ' CD1' ' A' ' 40' ' ' TYR . 0.4 OUTLIER -92.93 -14.51 27.46 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.502 ' CD2' ' HB3' ' A' ' 35' ' ' GLU . 1.7 mm? -94.16 -41.94 9.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.517 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 2.1 pp -68.02 -50.48 58.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . 0.63 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 0.0 OUTLIER -74.08 -173.55 1.65 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.511 ' N ' ' CG ' ' A' ' 40' ' ' TYR . 0.0 OUTLIER 179.32 172.35 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 179.965 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 8.9 m120 -157.68 -59.55 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 8.8 t -64.89 134.09 53.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 0.0 110.43 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.66 111.3 23.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.092 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 72.7 mt -78.66 56.48 1.85 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 18.3 t -145.17 79.04 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.418 1.074 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 6.1 mttp -68.83 90.23 0.42 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.428 1.08 . . . . 0.0 109.299 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.44 73.33 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.469 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -45.41 164.05 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . 0.469 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.2 OUTLIER -172.0 95.03 0.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.282 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -109.21 -60.87 1.7 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.601 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -167.51 128.94 1.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 23.4 mmtt -88.0 -53.91 4.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.278 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.544 ' CG2' ' N ' ' A' ' 55' ' ' ARG . 1.8 p -134.23 -105.19 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.335 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . 0.544 ' N ' ' CG2' ' A' ' 54' ' ' VAL . 4.5 mmm180 58.58 87.82 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.13 145.39 46.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 5.1 t-160 -120.02 75.75 1.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.598 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.5 170.05 11.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.3 144.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.22 179.66 8.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.33 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 80.4 m-85 -97.99 149.1 22.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 111.007 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -139.96 175.74 9.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 18.0 mp0 -58.23 171.57 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.29 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -179.58 95.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.34 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.458 ' O ' ' CG2' ' A' ' 65' ' ' ILE . 2.7 mt 55.9 92.82 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -130.77 75.13 1.64 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.597 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -146.65 149.48 33.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 110.303 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -161.76 132.05 4.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 178.12 150.42 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.308 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 3.3 m -165.55 168.19 16.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.991 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 11.2 p -111.43 -10.4 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 51.99 72.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 67.7 mtm 52.12 173.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 111.042 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -103.27 120.06 40.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.322 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -49.36 154.79 0.82 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.7 ptt180 -165.52 128.25 2.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.45 ' O ' ' O ' ' A' ' 78' ' ' LEU . 0.0 OUTLIER -173.55 178.4 2.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.251 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.45 ' O ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER 45.36 -171.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.098 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 3.5 t30 42.04 54.3 4.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 80.2 m-20 -154.09 152.4 30.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 62.02 169.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -148.68 176.99 9.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 15.5 p-10 -142.4 94.75 2.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.318 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 31.0 p -112.19 61.59 0.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.412 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -125.22 3.12 7.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 31.4 t -115.32 55.49 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.314 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 60.01 77.35 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.77 -26.29 65.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -175.26 86.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 31.9 mmtm 55.29 -171.79 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 109.25 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER 176.41 -34.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.381 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.338 -0.245 . . . . 0.0 110.338 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -154.76 151.18 28.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -112.52 142.76 44.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.7 mp0 -144.13 170.42 15.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.9 mp -47.15 -66.28 0.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.322 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.545 ' O ' ' C ' ' A' ' 7' ' ' LYS . 77.6 p 44.26 -166.67 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 110.417 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.545 ' C ' ' O ' ' A' ' 6' ' ' THR . 7.4 mtmt 28.69 86.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -95.38 69.94 3.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -91.11 27.0 1.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.291 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -116.02 -43.96 2.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 8.3 m170 55.16 172.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.628 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 14' ' ' ASN . 0.3 OUTLIER -129.31 6.78 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 54.8 m170 65.61 -75.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.646 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . 0.432 ' N ' ' O ' ' A' ' 12' ' ' VAL . 7.8 t-20 -177.12 91.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 15.6 m-85 -158.03 92.22 1.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.122 . . . . 0.0 110.951 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 9.3 ptp 177.97 -35.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 111.024 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -91.03 -46.61 8.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.975 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 168.64 113.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.304 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -53.93 -37.96 64.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 110.385 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.43 ' C ' ' N ' ' A' ' 22' ' ' THR . 1.2 tt0 -177.05 37.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.473 ' CD1' ' O ' ' A' ' 21' ' ' LEU . 4.0 pp 40.39 30.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 109.328 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.43 ' N ' ' C ' ' A' ' 20' ' ' GLN . 3.2 m -79.86 86.38 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.454 1.097 . . . . 0.0 110.43 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.38 -175.44 4.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.35 -162.57 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.322 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.471 ' O ' ' CB ' ' A' ' 26' ' ' LYS . 7.2 p -85.79 47.71 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.471 ' CB ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 85.15 51.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 26' ' ' LYS . 35.6 t30 39.64 30.53 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.436 ' N ' ' C ' ' A' ' 26' ' ' LYS . . . -73.12 -10.44 59.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.324 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -148.93 -51.3 0.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.555 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.37 18.15 4.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.552 1.158 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.555 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 86.28 8.52 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.46 ' CG1' ' HE1' ' A' ' 37' ' ' TRP . 98.5 t 39.46 30.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 69.62 -57.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.409 ' N ' HD21 ' A' ' 33' ' ' LEU . 5.3 ttm180 -82.33 -45.24 15.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 -179.937 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.479 ' N ' ' O ' ' A' ' 31' ' ' ASN . 0.2 OUTLIER 70.82 40.09 1.0 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.26 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.5 m -87.39 41.08 0.96 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 110.366 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.555 ' O ' ' CD1' ' A' ' 38' ' ' LEU . 0.6 OUTLIER -142.85 10.44 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 107.986 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.597 ' N ' ' CD2' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -140.52 -39.69 0.43 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.449 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.5 pt -94.27 -16.51 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -57.18 -172.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 111.033 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.15 124.45 24.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 12.7 t-20 -102.61 -58.52 1.86 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 14.9 t -39.31 146.12 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.391 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 64.62 106.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.8 pp -146.11 61.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.919 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 11.7 p -138.7 109.04 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.6 152.99 20.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.272 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.37 116.96 3.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.5 pt -55.27 178.06 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.285 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -153.5 -85.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER 70.7 84.73 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.617 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 179.99 143.26 0.17 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.6 -37.41 5.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.574 1.171 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 4.1 p -152.08 23.19 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.33 128.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.135 . . . . 0.0 110.318 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.99 156.26 26.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 13.0 p80 -179.0 85.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 109.614 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 21.7 mt-30 -92.75 171.79 8.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.323 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 1.1 ptp85 -134.82 169.78 16.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.294 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.528 ' O ' ' CG ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -147.98 178.35 8.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.528 ' CG ' ' O ' ' A' ' 60' ' ' LYS . 43.0 m-85 -167.33 108.11 0.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 63' ' ' GLN . 0.9 OUTLIER -122.78 176.9 5.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.449 ' C ' ' O ' ' A' ' 62' ' ' LEU . 5.8 mt-30 34.81 86.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -179.57 95.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 5.3 mm -132.0 -100.91 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 4.9 m170 -131.52 51.87 2.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.606 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 40.47 88.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 110.288 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 27.1 mt -75.75 131.76 40.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 11.3 ptt180 179.03 150.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 88.4 p -95.52 170.03 9.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.0 109.96 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 9.3 p -103.05 15.81 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 47.82 88.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -94.69 136.03 35.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 111.031 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -162.02 126.54 3.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -51.47 171.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.309 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.8 120.12 7.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.368 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -121.87 141.94 50.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.323 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 177.63 -37.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.584 1.178 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -79.08 55.77 1.87 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 10.7 t70 -139.38 -56.72 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.0 mt-30 -99.51 108.6 21.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.291 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -174.18 54.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -101.3 104.51 15.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 3.4 t -173.46 114.25 0.23 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.558 1.161 . . . . 0.0 110.434 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 86' ' ' VAL . 1.1 pt? -175.83 -39.34 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.4 ' C ' ' O ' ' A' ' 85' ' ' LEU . 5.5 p 40.24 53.38 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.403 ' O ' ' CG ' ' A' ' 87' ' ' ASP . 15.9 p-10 177.76 106.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.457 ' O ' ' CB ' ' A' ' 89' ' ' ALA . 0.7 OUTLIER -89.45 12.67 15.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . 0.457 ' CB ' ' O ' ' A' ' 88' ' ' LEU . . . 80.41 57.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 1.1 tptt -168.85 106.04 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.133 . . . . 0.0 109.3 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 63.9 p -133.94 87.27 2.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.406 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.157 . . . . 0.0 110.292 -179.996 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.74 112.41 3.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.284 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 68.46 139.33 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -75.69 155.84 35.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.285 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -47.37 131.05 13.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 65.1 p -46.23 118.58 1.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.432 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.19 114.49 3.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -164.97 -77.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 67.5 9.57 7.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.322 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.63 -43.3 2.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.6 m80 56.17 61.61 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 109.623 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 39.5 t 66.16 130.98 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.322 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -88.17 -63.61 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.622 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 16.5 p-10 174.94 95.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 37.4 m-85 -113.41 -52.84 2.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.981 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' MET . . . . . 0.492 ' C ' ' CG ' ' A' ' 17' ' ' MET . 1.4 mtt -84.06 -53.44 5.54 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.562 1.164 . . . . 0.0 111.002 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.492 ' CG ' ' C ' ' A' ' 16' ' ' MET . 0.1 OUTLIER 66.16 122.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.985 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 43.37 87.51 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 67.4 p -89.88 65.75 6.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.381 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -174.98 -47.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -148.75 101.52 3.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.451 ' O ' ' O ' ' A' ' 23' ' ' LYS . 8.8 t -113.53 28.22 8.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.457 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.461 ' HG2' ' CB ' ' A' ' 28' ' ' ALA . 3.5 tptt -60.01 -142.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.519 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.2 OUTLIER -170.76 -142.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.505 ' C ' ' O ' ' A' ' 24' ' ' ARG . 7.2 p 32.8 39.32 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.283 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.551 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 10.0 tptt 66.33 57.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.554 ' O ' ' CB ' ' A' ' 28' ' ' ALA . 2.9 t-20 86.51 -45.82 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.554 ' CB ' ' O ' ' A' ' 27' ' ' ASN . . . 87.45 -24.0 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.263 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -88.95 -50.27 6.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.03 17.33 3.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.489 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 3.0 t-20 80.82 18.25 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.729 ' CG2' ' CZ2' ' A' ' 37' ' ' TRP . 37.2 t 43.14 27.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.431 ' N ' ' C ' ' A' ' 31' ' ' ASN . 6.0 tp 38.07 31.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.56 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 17.4 ttm-85 -174.83 -33.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.56 ' CB ' ' O ' ' A' ' 34' ' ' ARG . 1.5 mt-10 90.38 85.01 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.48 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.2 m -95.86 -22.51 17.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.448 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.729 ' CZ2' ' CG2' ' A' ' 32' ' ' VAL . 0.2 OUTLIER -86.33 -12.74 48.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.006 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.508 ' CD2' ' HB3' ' A' ' 35' ' ' GLU . 2.5 mm? -93.64 -34.95 13.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.48 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.5 pp -82.3 -37.36 14.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . 0.415 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.9 OUTLIER 53.49 177.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.49 ' CD ' ' N ' ' A' ' 42' ' ' ASN . 0.0 OUTLIER -63.95 -41.79 97.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . 0.49 ' N ' ' CD ' ' A' ' 41' ' ' LYS . 43.5 t30 57.97 106.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.439 ' OG1' ' NZ ' ' A' ' 41' ' ' LYS . 39.2 m -41.85 104.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 110.45 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.3 pttt -56.19 113.97 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.292 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -105.59 56.88 0.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 1.094 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 7.5 p -135.6 71.1 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.148 . . . . 0.0 109.262 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt 66.14 43.59 2.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 15.1 ptmt -55.05 -176.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.2 pp -57.54 179.48 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 34.6 t70 62.08 123.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -108.77 -41.89 4.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.583 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 60.81 150.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 73.74 -59.07 0.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.117 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 39.6 t 42.52 63.05 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -140.84 81.0 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.15 63.7 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 178.51 108.37 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.594 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 26.0 pt20 -147.18 172.93 13.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.369 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 15.9 mtm-85 65.55 68.76 0.47 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.464 ' O ' ' CG ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -91.49 137.71 32.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.464 ' CG ' ' O ' ' A' ' 60' ' ' LYS . 83.8 m-85 -160.05 91.63 0.96 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 110.957 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . 0.465 ' O ' ' C ' ' A' ' 63' ' ' GLN . 0.4 OUTLIER 171.01 -53.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.326 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.491 ' CG ' ' N ' ' A' ' 64' ' ' ALA . 1.1 pt20 33.92 -150.19 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.152 . . . . 0.0 110.353 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . 0.491 ' N ' ' CG ' ' A' ' 63' ' ' GLN . . . 75.4 97.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.251 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -68.36 -21.21 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -104.29 70.66 0.98 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.574 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.81 57.1 2.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.359 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . 0.402 ' O ' ' CG ' ' A' ' 69' ' ' ARG . 5.5 mt 53.23 177.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.402 ' CG ' ' O ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -179.57 81.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 110.307 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -171.68 127.08 0.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.96 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 48.4 t -92.17 60.56 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER 41.5 67.47 0.55 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.313 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.8 mtp -98.73 -40.59 8.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 61.41 126.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -86.03 114.06 22.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.135 . . . . 0.0 110.319 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 13.5 mtm180 58.64 113.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.277 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.14 -80.82 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -146.79 -179.35 6.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 39.2 m-80 40.95 40.33 1.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 109.254 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -138.85 114.5 9.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.28 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 18.6 pt20 -142.33 -46.16 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 110.316 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -120.66 51.34 1.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.348 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 67.71 -80.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.515 1.135 . . . . 0.0 109.291 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 39.9 p 41.11 63.34 1.23 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 110.402 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.468 ' CD1' HG22 ' A' ' 86' ' ' VAL . 0.4 OUTLIER -176.38 -38.07 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.483 ' CG1' ' O ' ' A' ' 86' ' ' VAL . 41.3 t -118.16 59.01 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 8.5 p-10 179.87 -36.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -77.09 2.59 14.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -79.04 -52.72 7.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 1.1 mmmt 67.97 -171.55 0.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.259 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 14.7 t -66.62 -10.35 44.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.397 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 46.0 mt-30 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.304 -179.976 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.4 mmm-85 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.8 mmtt 67.14 154.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -132.82 164.04 27.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -136.85 147.15 46.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.258 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 178.68 121.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 5.0 t -172.32 117.1 0.35 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.414 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.0 ptmt -63.19 130.3 43.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -178.17 95.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.519 ' O ' ' C ' ' A' ' 10' ' ' LYS . 3.8 mt-10 -68.61 86.2 0.31 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.317 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.519 ' C ' ' O ' ' A' ' 9' ' ' GLU . 13.4 mtmt 30.88 52.38 0.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.519 ' O ' ' CG2' ' A' ' 12' ' ' VAL . 22.4 p-80 48.39 93.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.568 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.519 ' CG2' ' O ' ' A' ' 11' ' ' HIS . 0.9 OUTLIER 163.09 146.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 19.4 t-80 -162.89 145.49 10.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.565 1.166 . . . . 0.0 109.614 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -56.67 94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.167 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -94.51 -50.32 5.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 111.036 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -171.94 105.05 0.19 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.977 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 20.9 mtt -69.8 -45.05 68.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.9 p-10 168.55 77.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 10.7 p -112.08 57.42 0.64 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 110.405 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 22.1 tt0 -176.71 -69.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.338 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.404 ' O ' ' C ' ' A' ' 22' ' ' THR . 1.5 pp -51.64 -55.51 18.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.41 ' O ' ' C ' ' A' ' 23' ' ' LYS . 1.4 m 38.12 90.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 22' ' ' THR . 23.2 tptt 38.44 -136.87 0.08 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.531 ' CG ' ' N ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -149.12 -145.36 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 110.281 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.531 ' N ' ' CG ' ' A' ' 24' ' ' ARG . 55.4 t 46.57 54.14 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.325 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.535 ' N ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER 47.8 24.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.506 ' O ' ' CB ' ' A' ' 28' ' ' ALA . 8.7 t30 52.72 85.16 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.506 ' CB ' ' O ' ' A' ' 27' ' ' ASN . . . 83.81 -4.69 1.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 85.36 34.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.89 101.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.445 ' O ' ' N ' ' A' ' 33' ' ' LEU . 6.5 m-20 49.05 24.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.505 ' O ' ' CG2' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 38.56 31.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' ASN . 1.1 mt 41.89 65.18 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.428 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.8 mtm180 167.84 -31.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.428 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 19.7 pt-20 43.21 65.52 0.95 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -112.94 0.59 15.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 110.407 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.591 ' CE3' HD21 ' A' ' 38' ' ' LEU . 1.5 p-90 -75.0 0.34 16.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 108.022 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.591 HD21 ' CE3' ' A' ' 37' ' ' TRP . 3.3 mm? -81.41 -32.75 32.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.627 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.1 pt -101.79 -54.97 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . 0.627 ' CD1' ' C ' ' A' ' 39' ' ' ILE . 35.7 p90 34.88 46.11 0.19 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.994 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.468 ' CG ' ' O ' ' A' ' 41' ' ' LYS . 0.0 OUTLIER -155.26 59.54 0.64 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -73.71 -53.61 9.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 44.6 p -63.52 137.85 58.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.406 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.5 mttt -100.87 64.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.337 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -80.44 62.15 4.44 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 10.9 p -171.65 127.4 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.18 159.26 42.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.48 105.13 0.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.6 pp -53.7 177.8 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.289 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -102.42 81.27 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.347 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -59.46 -74.74 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.637 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -150.79 161.49 42.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.353 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -160.92 99.72 1.24 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 6.9 p -176.63 101.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.62 86.02 4.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 15.7 mttp -45.31 141.96 2.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 13.0 t60 -177.01 104.26 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.614 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 19.9 pt20 -142.9 160.84 39.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 -130.16 90.25 2.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.314 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 12.3 mttt -57.66 -163.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 109.283 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -119.24 165.47 14.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -162.13 -46.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.362 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -52.92 118.14 3.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -149.6 20.83 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.521 ' O ' ' CG2' ' A' ' 65' ' ' ILE . 36.9 mt -103.85 68.48 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 34.3 m170 -79.96 75.73 6.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.585 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 50.1 -178.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.1 pp -172.68 107.39 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.296 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 7.3 ptt-85 179.41 167.48 1.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 110.278 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 70.7 m -97.09 171.02 8.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.002 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 68.0 t -80.73 -10.4 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.301 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.6 mttt 60.42 107.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 3.4 ptm -179.52 150.67 0.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -154.34 126.14 7.64 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 1.137 . . . . 0.0 110.272 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 15.4 pt20 -52.77 171.08 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.67 129.92 1.02 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.315 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.441 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.1 OUTLIER -123.07 137.72 54.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 109.291 -179.936 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . 0.441 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.22 155.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 4.2 p30 -171.81 -40.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.88 114.73 9.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 10.8 mm100 64.43 117.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.107 . . . . 0.0 110.32 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -152.96 86.79 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 6.4 m-20 53.3 100.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.262 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 8.9 t -174.84 71.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.369 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 87' ' ' ASP . 0.6 OUTLIER -109.06 -10.49 15.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.3 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.509 ' CG1' ' O ' ' A' ' 86' ' ' VAL . 0.3 OUTLIER 38.55 31.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.45 ' N ' ' O ' ' A' ' 85' ' ' LEU . 8.7 t0 -135.93 68.08 1.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -145.4 18.74 1.54 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -161.1 -65.87 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 2.8 mmmt 65.58 164.38 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 81.8 p 40.21 60.1 1.86 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.403 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.32 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.06 166.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -94.14 66.33 3.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -88.03 -57.15 3.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.13 . . . . 0.0 110.305 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -173.35 99.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.407 ' O ' ' N ' ' A' ' 8' ' ' ALA . 82.7 p -127.52 57.46 1.51 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 110.381 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 13.3 ptmt -70.02 61.16 0.19 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.407 ' N ' ' O ' ' A' ' 6' ' ' THR . . . 68.77 -88.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 74.08 9.68 4.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.253 179.971 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -122.7 -43.38 2.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.32 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.419 ' O ' ' C ' ' A' ' 12' ' ' VAL . 0.2 OUTLIER 55.22 72.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.091 . . . . 0.0 109.619 -179.985 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.419 ' C ' ' O ' ' A' ' 11' ' ' HIS . 9.0 m 38.86 81.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.263 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.62 -61.22 1.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.64 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER 172.53 92.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -105.3 -47.54 3.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.976 -179.969 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 10.5 ptm -156.12 56.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.112 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -111.69 -37.32 5.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.987 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.405 ' O ' ' C ' ' A' ' 19' ' ' THR . 0.4 OUTLIER -142.35 -69.23 0.36 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.302 -179.949 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 20' ' ' GLN . 7.3 p 37.62 67.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 110.42 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.484 ' CB ' ' O ' ' A' ' 19' ' ' THR . 3.9 tt0 84.45 -57.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.303 -179.991 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.7 pp -177.29 115.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.455 ' O ' ' CB ' ' A' ' 28' ' ' ALA . 3.0 m -87.61 86.47 7.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 110.356 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.501 ' CB ' ' HB2' ' A' ' 27' ' ' ASN . 1.3 tptt 39.28 -130.59 0.25 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.471 ' O ' ' CB ' ' A' ' 28' ' ' ALA . 12.8 mtm180 -156.89 -131.14 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 179.946 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 48.4 t -83.56 29.6 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.412 ' H ' ' C ' ' A' ' 24' ' ' ARG . 0.0 OUTLIER -128.76 -44.1 1.35 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.501 ' HB2' ' CB ' ' A' ' 23' ' ' LYS . 5.9 m-20 -142.28 61.67 1.44 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.336 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.471 ' CB ' ' O ' ' A' ' 24' ' ' ARG . . . -151.77 -29.67 0.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.432 1.082 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -87.75 -46.25 9.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 109.335 179.953 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.64 -81.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.974 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.465 ' HB3' ' CD2' ' A' ' 38' ' ' LEU . 49.7 p30 -138.21 13.17 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.5 ' O ' ' CG2' ' A' ' 32' ' ' VAL . 1.3 m 61.0 15.24 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.68 -56.69 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.495 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.7 mtt-85 -56.29 -37.41 69.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.495 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 6.4 pt-20 48.56 34.14 4.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.342 179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.474 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.8 p -71.25 -16.96 62.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.398 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -93.02 -16.84 24.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 108.002 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.58 ' CD1' ' N ' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.51 -43.78 8.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.474 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.1 pp -72.59 -34.62 48.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 55.32 108.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.957 179.946 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.64 146.3 23.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 3.9 m120 -139.08 -63.93 0.51 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.7 t 42.1 55.18 3.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.569 1.168 . . . . 0.0 110.406 180.0 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.7 ptmt -106.09 -15.8 14.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -71.41 75.28 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.991 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 19.8 t -129.65 82.03 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' ILE . 0.0 OUTLIER -74.17 96.21 2.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.122 . . . . 0.0 109.334 179.948 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.02 72.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 47' ' ' LYS . 1.3 pt -58.0 178.92 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -90.21 78.56 6.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 179.955 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 24.3 t60 -43.9 -69.58 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.602 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 68.77 -171.42 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.87 -105.12 0.19 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 33.9 m -98.89 51.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 57' ' ' HIS . 0.0 OUTLIER 39.32 88.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.342 -179.991 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.33 87.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.336 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . 0.435 ' N ' ' O ' ' A' ' 55' ' ' ARG . 70.2 t60 -125.27 -124.09 0.25 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.618 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . 0.419 ' H ' ' CG ' ' A' ' 57' ' ' HIS . 1.5 mm-40 -145.1 127.59 16.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 8.8 ptt180 -55.87 121.62 9.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.107 . . . . 0.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -68.46 -170.79 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 12.4 p90 -163.2 123.04 2.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 110.98 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -68.87 173.89 4.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -75.53 110.58 10.04 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 110.308 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.19 14.14 8.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.484 ' O ' ' CG2' ' A' ' 65' ' ' ILE . 1.8 mt 53.88 91.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 18.6 t-80 -98.49 85.69 3.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.633 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 20.3 pt20 -136.11 145.42 45.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 110.282 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 3.3 pp -62.16 145.85 52.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -122.48 82.45 1.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.285 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 23.5 m -156.15 133.99 11.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.978 -179.958 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 3.7 p -96.07 22.01 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.147 . . . . 0.0 109.348 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -90.98 -170.99 2.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 18.4 ptp -133.75 171.57 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -39.56 136.69 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.35 169.71 5.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.324 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.5 mtt-85 56.93 58.8 3.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.89 -57.21 1.34 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -112.08 163.17 14.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 9.3 p-10 -171.87 -39.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.264 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 82' ' ' ALA . 11.8 p30 -143.02 88.66 2.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 69.01 -64.49 0.33 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 110.282 179.958 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . 0.416 ' N ' ' O ' ' A' ' 80' ' ' ASP . . . 69.29 139.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 61.4 m-80 60.24 86.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 84' ' ' THR . . . . . 0.483 ' O ' ' CG2' ' A' ' 84' ' ' THR . 11.9 t -174.24 59.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.378 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -119.55 2.87 11.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.475 ' CG1' ' O ' ' A' ' 86' ' ' VAL . 10.9 t -147.87 73.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.437 ' O ' ' CB ' ' A' ' 88' ' ' LEU . 4.8 t0 -137.46 -154.05 0.52 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.319 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.437 ' CB ' ' O ' ' A' ' 87' ' ' ASP . 5.9 mt 84.03 -44.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 91' ' ' THR . . . -54.49 -48.01 72.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 26.8 tptt 64.95 -79.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 91' ' ' THR . . . . . 0.456 ' O ' ' CB ' ' A' ' 92' ' ' GLN . 11.8 t -111.86 -10.23 14.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.405 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . 0.456 ' CB ' ' O ' ' A' ' 91' ' ' THR . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.25 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 19.0 ptt-85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.23 169.46 16.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.6 mt -109.67 169.52 8.66 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -163.22 148.37 11.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 57.74 165.62 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LYS . 6.8 t -162.22 90.16 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 110.422 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' THR . 7.5 mmmt 23.64 -96.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.475 ' N ' ' O ' ' A' ' 6' ' ' THR . . . -76.44 126.0 30.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -140.39 13.36 2.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.268 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.552 ' O ' ' CG ' ' A' ' 11' ' ' HIS . 5.5 ptmm? -113.14 -32.91 6.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.598 ' CD2' ' O ' ' A' ' 11' ' ' HIS . 0.6 OUTLIER 62.06 128.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 109.638 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 65.6 t 65.65 131.91 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.417 ' HB2' ' NZ ' ' A' ' 10' ' ' LYS . 22.9 t-160 -133.98 -60.34 0.82 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.613 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -176.64 64.78 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.262 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -60.57 -163.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 2.1 mtm -87.91 83.5 7.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.966 -179.933 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -124.98 -65.58 1.02 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 61.77 91.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.2 p -126.02 62.21 1.25 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 110.413 -179.973 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -170.21 -53.43 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 16.1 mt -97.25 75.19 2.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 2.1 m -93.19 -59.16 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.38 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.35 157.15 44.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.3 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -127.96 155.64 43.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 179.951 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.476 ' O ' ' N ' ' A' ' 27' ' ' ASN . 2.6 p 40.06 59.05 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.291 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.499 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 1.3 mptp? 67.63 -67.52 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.499 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 6.9 t-20 82.11 44.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 179.959 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.56 ' O ' ' CB ' ' A' ' 29' ' ' ALA . . . -151.79 20.74 0.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.56 ' CB ' ' O ' ' A' ' 28' ' ' ALA . . . 87.97 33.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -46.39 101.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.489 ' ND2' ' CB ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER 54.29 18.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.965 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.446 ' O ' ' N ' ' A' ' 34' ' ' ARG . 2.4 m 45.88 20.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.469 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.7 OUTLIER 68.72 -59.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.266 179.939 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . 0.522 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.3 tpt85 -61.31 -37.62 83.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.946 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.522 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 6.1 pt-20 48.81 36.79 8.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 0.9 OUTLIER -65.96 -20.99 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.419 179.965 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -86.23 -8.58 57.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.483 ' CD2' ' HB2' ' A' ' 35' ' ' GLU . 2.6 mm? -93.99 -18.22 22.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.535 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.3 -45.05 10.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . 0.552 ' CD2' ' O ' ' A' ' 40' ' ' TYR . 21.6 p90 35.91 91.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.1 80.5 1.32 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 63.0 t30 -167.96 -57.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 69.5 p 45.96 -166.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.353 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -115.54 -178.37 3.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -179.957 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.6 mt 53.2 67.99 0.91 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 179.965 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 78.4 t -109.21 -56.51 4.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.41 ' O ' ' CG ' ' A' ' 47' ' ' LYS . 1.3 tttt -81.27 56.13 2.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.28 125.52 23.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -54.71 176.43 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.29 179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 12.8 t0 -96.08 -40.84 9.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.162 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 28.5 t-80 178.9 -79.72 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.587 180.0 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -170.8 178.13 3.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 0.0 109.298 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.447 ' C ' ' CG1' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -80.91 -34.08 33.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . 0.447 ' CG1' ' C ' ' A' ' 53' ' ' LYS . 0.3 OUTLIER 40.62 86.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.955 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -140.75 105.45 4.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.331 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.466 ' O ' ' CG ' ' A' ' 57' ' ' HIS . 0.0 OUTLIER -138.86 151.54 47.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 -179.996 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . 0.466 ' CG ' ' O ' ' A' ' 56' ' ' LYS . 60.9 m80 -156.82 55.01 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 109.597 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 9.9 pt20 39.07 85.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -116.68 59.35 0.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.331 179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.75 43.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.102 . . . . 0.0 109.343 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -90.19 156.42 18.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -179.934 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -130.84 154.17 48.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 5.9 mm100 -124.17 -45.58 1.97 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.347 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -149.53 -109.24 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . 0.433 ' CG2' ' N ' ' A' ' 66' ' ' HIS . 68.8 mt -132.51 -110.38 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . 0.433 ' N ' ' CG2' ' A' ' 65' ' ' ILE . 0.2 OUTLIER -84.82 49.86 1.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.606 179.976 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 53.0 174.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 49.8 -172.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 21.7 ptt180 -172.78 114.44 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.251 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 7.7 m 66.14 121.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.986 179.961 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 41.8 t -107.62 63.82 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.0 pttt -173.91 62.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.322 -179.965 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -121.98 161.98 21.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 111.006 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 67.99 145.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -141.36 171.77 13.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 110.277 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 25.0 ptt-85 -173.13 166.42 4.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 110.29 179.963 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.02 174.2 10.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.292 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -178.86 -41.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -81.59 54.12 2.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 109.358 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -140.75 90.85 2.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -98.68 169.65 9.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -73.43 -23.08 60.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 84' ' ' THR . 11.0 t-20 62.14 142.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 84' ' ' THR . . . . . 0.405 ' C ' ' O ' ' A' ' 83' ' ' ASN . 1.4 m 38.16 87.87 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 110.414 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -110.12 -10.98 14.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.461 ' CG1' ' N ' ' A' ' 87' ' ' ASP . 70.4 t -123.2 -104.86 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.351 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . 0.479 ' O ' ' N ' ' A' ' 89' ' ' ALA . 5.6 t0 57.29 176.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . 0.44 ' C ' ' O ' ' A' ' 87' ' ' ASP . 0.7 OUTLIER 37.7 31.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . 0.479 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . -157.33 -58.06 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 3.6 tptp 40.65 64.34 0.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 82.2 p 39.61 78.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.37 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.4 tt0 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 179.998 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -168.37 77.56 0.13 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.4 tp -175.26 164.52 3.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 5.8 pm0 -48.36 150.48 1.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.323 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -168.16 74.65 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 75.4 p -110.1 72.45 0.79 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 110.409 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.36 -18.45 63.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -92.55 -66.88 0.89 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.52 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.4 OUTLIER 62.01 74.5 0.44 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 110.356 -179.93 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.52 ' C ' ' O ' ' A' ' 9' ' ' GLU . 0.6 OUTLIER 31.27 62.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.294 -179.96 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.508 ' O ' ' C ' ' A' ' 12' ' ' VAL . 7.3 m170 46.42 87.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.579 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.508 ' C ' ' O ' ' A' ' 11' ' ' HIS . 18.5 m 32.19 87.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.16 . . . . 0.0 109.249 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 69.4 t60 -81.74 57.02 3.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.567 -179.982 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER 165.67 79.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.4 t80 -137.81 143.04 40.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 110.988 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 6.9 mtt 41.28 54.93 3.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 111.04 -179.964 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' MET . . . . . 0.4 ' O ' ' O ' ' A' ' 18' ' ' ASP . 1.3 mmt -75.25 -34.35 61.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 111.032 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.418 ' O ' ' C ' ' A' ' 19' ' ' THR . 0.3 OUTLIER 60.88 118.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -179.992 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' THR . . . . . 0.418 ' C ' ' O ' ' A' ' 18' ' ' ASP . 0.2 OUTLIER 36.67 59.55 1.01 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 110.421 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' O ' ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -175.52 -38.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.304 -179.953 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.407 ' C ' ' O ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -40.13 -62.0 0.8 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.971 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' THR . . . . . 0.408 ' O ' ' C ' ' A' ' 23' ' ' LYS . 0.9 OUTLIER -138.48 113.42 9.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.38 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 22' ' ' THR . 5.8 tptt 39.5 -142.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -129.73 -134.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.26 -179.975 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.51 ' C ' ' CD ' ' A' ' 26' ' ' LYS . 7.6 p -84.73 49.58 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.51 ' CD ' ' C ' ' A' ' 25' ' ' VAL . 7.8 mptt 71.81 14.96 5.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 30.7 t-20 60.91 53.25 3.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -84.64 -16.46 41.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.26 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -178.03 37.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.14 -20.73 59.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 68.0 m-80 -70.26 -37.99 75.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 55.8 t -79.83 -9.52 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.8 tm? -61.19 -29.53 69.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.94 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -115.69 -25.24 7.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.479 ' CA ' HD21 ' A' ' 38' ' ' LEU . 2.4 mm-40 62.38 39.37 12.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.51 34.95 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.385 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 37' ' ' TRP . . . . . 0.537 ' CD1' ' O ' ' A' ' 31' ' ' ASN . 0.5 OUTLIER -143.15 10.61 1.73 Allowed 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . 0.479 HD21 ' CA ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -141.08 -0.26 1.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.415 ' N ' HD22 ' A' ' 38' ' ' LEU . 22.0 pt -104.47 -47.2 9.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 13.7 m-85 59.01 99.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.974 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.03 -39.03 1.79 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 0.0 109.337 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -156.01 -71.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.313 -179.971 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 12.3 t -115.52 170.07 8.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 110.389 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.45 106.13 18.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 pp -80.28 55.3 2.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 14.7 p -143.91 -47.34 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.4 154.85 46.84 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.962 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.404 ' O ' ' C ' ' A' ' 49' ' ' ILE . 0.4 OUTLIER -54.14 159.99 1.7 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 49' ' ' ILE . . . . . 0.435 HD13 ' N ' ' A' ' 49' ' ' ILE . 0.4 OUTLIER -40.16 157.18 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -166.18 -43.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.44 -39.15 28.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.573 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 49.24 -175.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.261 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 53' ' ' LYS . . . . . 0.407 ' HA ' ' NH1' ' A' ' 55' ' ' ARG . 0.8 OUTLIER -91.81 51.12 1.79 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.333 179.978 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 21.9 t -127.98 65.7 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.978 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 55' ' ' ARG . . . . . 0.51 ' CG ' ' N ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -130.38 -150.18 0.42 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.524 1.14 . . . . 0.0 110.269 -179.978 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.51 ' N ' ' CG ' ' A' ' 55' ' ' ARG . 0.0 OUTLIER -70.01 119.72 14.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 -179.983 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 14.3 t60 -150.83 58.08 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.53 1.144 . . . . 0.0 109.6 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 55.8 100.6 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.35 169.11 0.3 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 110.274 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 60' ' ' LYS . . . . . 0.426 ' O ' ' CD2' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -128.12 174.18 9.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 61' ' ' PHE . . . . . 0.426 ' CD2' ' O ' ' A' ' 60' ' ' LYS . 0.7 OUTLIER -176.09 179.98 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.975 -179.946 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.6 -48.07 9.89 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . 0.499 ' O ' ' CB ' ' A' ' 64' ' ' ALA . 3.1 pt20 -116.87 -46.62 2.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 64' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' A' ' 63' ' ' GLN . . . 83.65 100.72 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.281 179.956 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.9 pt -131.9 -105.82 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.962 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -154.4 28.99 0.44 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.599 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -149.46 176.62 10.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 2.0 pp -146.06 179.36 7.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.43 162.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 110.326 -179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 68.4 p -142.07 143.42 33.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 110.002 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 96.6 t -86.49 60.44 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.285 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 66.84 104.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -64.1 172.31 2.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 111.014 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 64.58 123.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.29 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -47.2 173.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 8.8 ptt180 -147.47 135.25 21.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.145 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.84 160.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -124.15 -91.09 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.294 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 11.4 m-20 48.69 24.51 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.304 -179.969 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 45.56 91.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 179.964 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 46.3 tt0 39.59 78.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 110.272 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 84' ' ' THR . . . -84.16 81.64 8.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 5.1 m120 58.05 -88.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 84' ' ' THR . . . . . 0.423 ' N ' ' O ' ' A' ' 82' ' ' ALA . 3.3 t 41.22 57.27 2.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.361 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.08 -10.92 55.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 39.1 t 40.56 63.82 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 179.963 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -126.97 73.1 1.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.273 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -89.66 15.45 9.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . 72.13 63.21 0.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.132 . . . . 0.0 109.305 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -85.41 -83.36 0.17 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 71.4 p 45.82 62.72 2.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.421 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.5 tt0 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.998 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -71.13 -50.78 29.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.6 -83.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.725 ' O ' HG22 ' A' ' 32' ' ' VAL . 1.2 m-20 -138.28 22.17 2.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.725 HG22 ' O ' ' A' ' 31' ' ' ASN . 2.5 m 50.19 20.57 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.418 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 69.79 -59.91 0.49 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.4 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -61.23 -30.11 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.256 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.675 ' HA ' HD23 ' A' ' 38' ' ' LEU . 13.9 pt-20 43.94 35.48 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.449 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 11.0 m -63.09 -22.6 66.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 110.417 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.973 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.15 22.91 4.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.973 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -141.06 -44.71 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.453 HG23 ' HG3' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -68.24 -39.46 81.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 40' ' ' TYR . . . . . 0.436 ' C ' ' O ' ' A' ' 39' ' ' ILE . 9.2 p90 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.987 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -88.78 -51.52 5.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.533 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 56.96 17.95 3.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.533 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 84.17 12.02 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.328 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.678 HG23 ' O ' ' A' ' 32' ' ' VAL . 0.8 OUTLIER 53.7 18.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.405 ' O ' ' HG2' ' A' ' 35' ' ' GLU . 1.5 tt 70.26 -58.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.465 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -52.11 -37.0 52.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.698 ' HB2' HD23 ' A' ' 38' ' ' LEU . 17.2 pt-20 45.11 62.22 2.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.475 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.0 OUTLIER -106.33 -5.92 18.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.38 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.643 ' HE1' HG11 ' A' ' 32' ' ' VAL . 2.5 m95 -93.0 -25.46 17.96 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.801 ' N ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -80.94 -38.5 27.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.265 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.475 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.3 pp -80.05 -37.53 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -178.0 -48.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 64.03 -80.73 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.721 ' C ' HG13 ' A' ' 32' ' ' VAL . 80.9 m-20 -138.29 13.44 2.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.721 HG13 ' C ' ' A' ' 31' ' ' ASN . 1.1 m 65.23 9.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.442 ' O ' ' CD ' ' A' ' 35' ' ' GLU . 1.6 tp 81.57 -48.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.699 ' HB3' HG23 ' A' ' 36' ' ' THR . 23.2 mmt180 -65.35 -42.32 92.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.991 ' HA ' HD23 ' A' ' 38' ' ' LEU . 0.3 OUTLIER 57.7 35.91 26.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.699 HG23 ' HB3' ' A' ' 34' ' ' ARG . 12.6 p -74.34 -25.24 59.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 0.0 110.374 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.689 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -93.56 -4.84 50.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 108.029 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.991 HD23 ' HA ' ' A' ' 35' ' ' GLU . 3.3 mm? -93.73 -25.5 17.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.8 pt -82.19 -35.44 13.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.992 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.696 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.696 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 84.32 32.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.92 101.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.582 ' O ' ' N ' ' A' ' 35' ' ' GLU . 2.7 m-20 50.03 24.62 1.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.702 HG22 ' O ' ' A' ' 32' ' ' VAL . 3.2 p 38.26 28.28 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.517 ' N ' ' O ' ' A' ' 31' ' ' ASN . 26.8 tp 64.96 -67.38 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.543 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.56 -10.94 60.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.148 . . . . 0.0 110.337 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.723 ' HB2' HD23 ' A' ' 38' ' ' LEU . 13.3 pt-20 45.11 56.79 5.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 5.6 p -61.05 -22.88 65.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 1.017 ' C ' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.39 32.42 1.36 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 107.961 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 1.017 HD22 ' C ' ' A' ' 37' ' ' TRP . 2.8 mm? -140.68 -46.64 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -71.03 -26.91 28.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.027 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.698 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.698 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.2 36.79 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.29 102.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.262 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' HG13 ' A' ' 32' ' ' VAL . 0.4 OUTLIER 57.88 17.68 4.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.709 HG23 ' O ' ' A' ' 32' ' ' VAL . 0.8 OUTLIER 52.81 19.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 70.5 -58.72 0.54 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.46 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 mmp_? -53.28 -35.99 60.67 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.556 ' CA ' HD23 ' A' ' 38' ' ' LEU . 10.0 pt-20 44.82 65.03 1.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -106.82 -10.73 15.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 110.42 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.639 ' HE1' HG11 ' A' ' 32' ' ' VAL . 1.0 OUTLIER -93.22 -11.84 31.67 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.666 HD22 ' N ' ' A' ' 38' ' ' LEU . 0.3 OUTLIER -93.59 -49.85 5.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.261 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pp -86.54 5.07 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.7 p90 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 111.014 179.942 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.474 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -147.88 38.06 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -34.88 -49.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.733 ' O ' HG22 ' A' ' 32' ' ' VAL . 41.2 m-80 -163.35 38.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.733 HG22 ' O ' ' A' ' 31' ' ' ASN . 2.4 m 50.61 20.11 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.419 ' N ' ' C ' ' A' ' 31' ' ' ASN . 2.9 mp 70.34 -57.97 0.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.474 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -61.64 -33.45 73.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.711 ' HA ' HD23 ' A' ' 38' ' ' LEU . 6.6 pt-20 47.2 36.34 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.566 HG22 ' CD2' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -66.45 -22.83 66.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.408 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.936 ' C ' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.56 28.78 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.936 HD22 ' C ' ' A' ' 37' ' ' TRP . 1.0 OUTLIER -140.97 -46.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.582 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.3 pt -103.18 -29.58 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.147 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' TYR . . . . . 0.582 ' CD1' ' O ' ' A' ' 39' ' ' ILE . 2.8 p90 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 111.012 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -83.21 -45.05 14.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.19 -81.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.585 ' C ' HG13 ' A' ' 32' ' ' VAL . 12.4 p30 -138.34 13.44 2.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.709 HG23 ' O ' ' A' ' 32' ' ' VAL . 1.0 OUTLIER 57.4 18.02 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.455 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 11.6 tp 77.68 -56.36 0.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.749 ' HB3' HG23 ' A' ' 36' ' ' THR . 0.7 OUTLIER -59.31 -51.14 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.913 ' HA ' HD13 ' A' ' 38' ' ' LEU . 1.1 mt-10 71.32 20.25 5.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.749 HG23 ' HB3' ' A' ' 34' ' ' ARG . 39.9 p -53.44 -30.05 38.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.386 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.911 ' C ' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.07 24.0 4.0 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.913 HD13 ' HA ' ' A' ' 35' ' ' GLU . 1.6 mp -141.58 -45.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -70.74 -37.62 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.995 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.736 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.736 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 88.12 -8.71 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 43.4 -90.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.562 ' N ' ' O ' ' A' ' 29' ' ' ALA . 1.4 m-20 -138.07 23.73 2.8 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.539 1.15 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.74 HG12 ' O ' ' A' ' 32' ' ' VAL . 79.4 t 40.76 26.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.483 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER 67.87 -60.86 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.516 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 6.3 tpm_? -79.46 -27.71 41.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 0.0 110.306 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.845 ' HB2' HD23 ' A' ' 38' ' ' LEU . 9.7 pt-20 46.4 55.43 7.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.72 -18.63 65.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.419 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 1.025 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -93.45 21.27 6.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 107.994 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 1.025 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.4 OUTLIER -140.88 -50.77 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.404 HG23 ' OE1' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -70.88 -33.18 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.984 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -89.01 39.4 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.75 -21.15 64.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 7.8 m-20 -70.26 -36.68 74.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -81.99 -8.93 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.777 ' O ' HD13 ' A' ' 33' ' ' LEU . 3.0 tm? -61.19 -29.57 69.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -115.94 -25.77 7.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.299 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.493 ' O ' ' CG1' ' A' ' 39' ' ' ILE . 29.9 mt-10 61.36 23.18 13.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.272 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.682 ' O ' HG22 ' A' ' 36' ' ' THR . 5.2 m -89.04 30.38 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.363 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 1.003 ' C ' HD23 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -143.71 19.44 1.83 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 108.007 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 1.003 HD23 ' C ' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -141.24 -37.76 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.584 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.76 -33.17 3.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' TYR . . . . . 0.586 ' CE2' ' O ' ' A' ' 38' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.728 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.728 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 86.25 45.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.54 100.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.837 ' OD1' HD22 ' A' ' 38' ' ' LEU . 1.2 m-80 52.87 20.08 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.721 HG12 ' O ' ' A' ' 32' ' ' VAL . 75.2 t 41.1 26.68 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.463 ' N ' ' O ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 68.01 -60.93 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.517 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -79.33 -28.34 42.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.312 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.843 ' HB2' HD13 ' A' ' 38' ' ' LEU . 12.6 pt-20 46.69 51.22 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.457 HG22 ' CD2' ' A' ' 37' ' ' TRP . 1.7 t -60.86 -19.44 60.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 110.352 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.923 ' C ' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.49 22.35 5.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.923 HD12 ' C ' ' A' ' 37' ' ' TRP . 1.1 mp -141.39 -50.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -68.31 -35.03 69.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 23.6 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 179.971 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.712 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.712 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.25 35.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -47.87 101.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.587 ' HA ' HD21 ' A' ' 38' ' ' LEU . 16.1 m-20 53.63 20.68 2.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.697 HG11 ' HE1' ' A' ' 37' ' ' TRP . 2.8 m 44.96 23.63 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.439 ' N ' ' C ' ' A' ' 31' ' ' ASN . 1.8 mm? 69.76 -59.48 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.473 ' C ' ' CG ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER -61.7 -44.2 97.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.972 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.765 ' HA ' HD23 ' A' ' 38' ' ' LEU . 0.8 OUTLIER 62.9 65.17 0.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.345 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.419 HG23 ' HB3' ' A' ' 34' ' ' ARG . 7.3 p -92.68 -23.08 19.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.167 . . . . 0.0 110.383 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.697 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -93.03 -4.77 51.95 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.765 HD23 ' HA ' ' A' ' 35' ' ' GLU . 2.1 mm? -93.55 -26.5 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.7 pt -84.37 -26.83 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -176.52 74.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -39.98 -55.38 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LEU . 12.5 m-80 -171.7 34.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.817 HG22 ' O ' ' A' ' 32' ' ' VAL . 0.7 OUTLIER 41.79 27.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.31 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.522 ' O ' ' CB ' ' A' ' 34' ' ' ARG . 0.6 OUTLIER 34.88 64.95 0.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.522 ' CB ' ' O ' ' A' ' 33' ' ' LEU . 9.8 ttt180 156.8 -24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.266 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.652 ' CA ' HD23 ' A' ' 38' ' ' LEU . 8.6 mt-10 61.84 69.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 110.336 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.646 ' CG2' ' CE3' ' A' ' 37' ' ' TRP . 1.8 t -83.58 -24.06 31.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.646 ' CE3' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -88.07 -7.23 57.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 107.999 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.684 ' N ' HD22 ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.57 -24.47 17.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.334 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 30.7 pt -100.99 -46.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.09 . . . . 0.0 110.998 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . 65.19 34.08 8.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -45.8 101.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.523 ' O ' ' N ' ' A' ' 35' ' ' GLU . 3.7 m-80 50.78 23.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.781 HG22 ' O ' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 42.35 22.72 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.51 ' N ' ' C ' ' A' ' 31' ' ' ASN . 7.0 tt 66.5 -61.58 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.113 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.534 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.19 -15.85 61.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.26 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.724 ' CA ' HD23 ' A' ' 38' ' ' LEU . 0.1 OUTLIER 53.61 65.31 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.128 . . . . 0.0 110.297 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -79.34 -22.22 44.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.435 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.603 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -92.96 -4.93 51.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 108.003 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.724 HD23 ' CA ' ' A' ' 35' ' ' GLU . 2.0 mm? -93.59 -24.51 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.2 pt -86.95 -40.17 13.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 110.969 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -88.88 -45.97 9.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 58.77 -85.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.511 ' O ' HG22 ' A' ' 32' ' ' VAL . 77.8 m-20 -138.19 25.8 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.644 HG22 ' H ' ' A' ' 35' ' ' GLU . 3.2 m 43.41 27.34 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.441 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 52.61 21.37 1.82 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.486 ' HB2' HG23 ' A' ' 32' ' ' VAL . 1.6 ttt180 -144.82 -50.19 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 110.302 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.786 ' CG ' HD13 ' A' ' 38' ' ' LEU . 0.7 OUTLIER 71.61 46.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.8 m -87.94 27.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 110.448 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.717 ' H ' HD12 ' A' ' 38' ' ' LEU . 0.2 OUTLIER -143.71 19.02 1.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 107.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.829 HD12 ' N ' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.16 -35.74 0.46 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.447 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -97.75 -35.51 5.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 111.0 -179.98 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.716 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.716 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 88.41 38.33 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -52.26 102.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.269 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.715 ' C ' HG13 ' A' ' 32' ' ' VAL . 38.2 m-20 61.61 14.97 6.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.715 HG13 ' C ' ' A' ' 31' ' ' ASN . 1.4 m 62.86 12.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.416 ' CB ' ' O ' ' A' ' 32' ' ' VAL . 10.1 tp 82.19 -50.05 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.7 ttm105 -63.72 -52.82 58.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.733 ' HB3' HD23 ' A' ' 38' ' ' LEU . 0.3 OUTLIER 74.28 37.8 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.402 ' O ' ' CE3' ' A' ' 37' ' ' TRP . 13.3 m -89.14 37.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.38 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.559 ' C ' HD13 ' A' ' 38' ' ' LEU . 1.7 m95 -142.59 -17.85 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.733 HD23 ' HB3' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -93.86 -20.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.5 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 26.1 pt -103.59 -48.61 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' TYR . . . . . 0.517 ' O ' ' CD2' ' A' ' 40' ' ' TYR . 16.7 p90 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.443 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -178.04 77.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -37.35 -63.08 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.512 ' O ' ' N ' ' A' ' 33' ' ' LEU . 11.7 m-80 -160.51 26.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.654 ' O ' HG22 ' A' ' 32' ' ' VAL . 5.0 p 40.86 24.37 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.512 ' N ' ' O ' ' A' ' 31' ' ' ASN . 4.8 tt 63.47 -63.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.604 ' N ' ' O ' ' A' ' 32' ' ' VAL . 2.9 ptp180 -73.64 -9.56 58.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.269 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.544 ' N ' HG13 ' A' ' 32' ' ' VAL . 8.9 pt-20 41.62 67.22 0.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 110.317 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.459 HG22 ' CE3' ' A' ' 37' ' ' TRP . 0.9 OUTLIER -78.36 -14.03 59.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.432 1.083 . . . . 0.0 110.395 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.597 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -90.14 -9.22 49.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 108.032 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.667 HD22 ' N ' ' A' ' 38' ' ' LEU . 0.4 OUTLIER -93.86 -38.78 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.6 pt -84.09 -41.69 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.672 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.672 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 84.4 40.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.258 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.11 101.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.487 ' O ' ' N ' ' A' ' 35' ' ' GLU . 6.1 m-80 62.14 13.47 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.426 1.079 . . . . 0.0 109.273 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.619 ' CG1' ' O ' ' A' ' 32' ' ' VAL . 1.1 t 65.2 8.91 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 64.37 11.91 6.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -154.3 -40.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.933 ' HB3' HD23 ' A' ' 38' ' ' LEU . 0.0 OUTLIER 82.46 81.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.28 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.516 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 3.5 t -96.0 -15.54 22.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.401 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.608 ' HA ' ' CE1' ' A' ' 40' ' ' TYR . 0.4 OUTLIER -92.93 -14.51 27.46 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.933 HD23 ' HB3' ' A' ' 35' ' ' GLU . 1.7 mm? -94.16 -41.94 9.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.516 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 2.1 pp -68.02 -50.48 58.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' TYR . . . . . 0.63 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -148.93 -51.3 0.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.555 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.37 18.15 4.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.552 1.158 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.555 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 86.28 8.52 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.68 HG12 ' O ' ' A' ' 32' ' ' VAL . 98.5 t 39.46 30.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 69.62 -57.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.409 ' N ' HD23 ' A' ' 33' ' ' LEU . 5.3 ttm180 -82.33 -45.24 15.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 -179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.843 ' CD ' HD23 ' A' ' 38' ' ' LEU . 0.2 OUTLIER 70.82 40.09 1.0 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.26 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.5 m -87.39 41.08 0.96 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 110.366 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 1.106 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.6 OUTLIER -142.85 10.44 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 107.986 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 1.106 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -140.52 -39.69 0.43 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.449 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.5 pt -94.27 -16.51 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 111.033 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.782 ' HB1' ' HE1' ' A' ' 37' ' ' TRP . . . -88.95 -50.27 6.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.03 17.33 3.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.489 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 3.0 t-20 80.82 18.25 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.779 HG12 ' O ' ' A' ' 32' ' ' VAL . 37.2 t 43.14 27.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.431 ' N ' ' C ' ' A' ' 31' ' ' ASN . 6.0 tp 38.07 31.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.56 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 17.4 ttm-85 -174.83 -33.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.926 ' HB3' HD23 ' A' ' 38' ' ' LEU . 1.5 mt-10 90.38 85.01 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.538 ' HB ' HG21 ' A' ' 32' ' ' VAL . 1.2 m -95.86 -22.51 17.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.448 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.782 ' HE1' ' HB1' ' A' ' 29' ' ' ALA . 0.2 OUTLIER -86.33 -12.74 48.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.006 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.926 HD23 ' HB3' ' A' ' 35' ' ' GLU . 2.5 mm? -93.64 -34.95 13.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.476 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.5 pp -82.3 -37.36 14.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' TYR . . . . . 0.415 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.702 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.344 -0.614 . . . . 0.0 109.344 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.702 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.36 34.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.89 101.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.445 ' O ' ' N ' ' A' ' 33' ' ' LEU . 6.5 m-20 49.05 24.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.752 HG23 ' O ' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 38.56 31.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' ASN . 1.1 mt 41.89 65.18 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.428 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.8 mtm180 167.84 -31.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.428 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 19.7 pt-20 43.21 65.52 0.95 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -112.94 0.59 15.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 110.407 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.633 ' CE3' HD22 ' A' ' 38' ' ' LEU . 1.5 p-90 -75.0 0.34 16.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 108.022 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.633 HD22 ' CE3' ' A' ' 37' ' ' TRP . 3.3 mm? -81.41 -32.75 32.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.627 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.1 pt -101.79 -54.97 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' TYR . . . . . 0.627 ' CD1' ' C ' ' A' ' 39' ' ' ILE . 35.7 p90 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.994 -179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -87.75 -46.25 9.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 109.335 179.953 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.64 -81.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.974 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.669 ' C ' HG13 ' A' ' 32' ' ' VAL . 49.7 p30 -138.21 13.17 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.678 HG23 ' O ' ' A' ' 32' ' ' VAL . 1.3 m 61.0 15.24 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.68 -56.69 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.646 ' HB3' HG23 ' A' ' 36' ' ' THR . 1.7 mtt-85 -56.29 -37.41 69.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.503 ' HA ' HD13 ' A' ' 38' ' ' LEU . 6.4 pt-20 48.56 34.14 4.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.342 179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.646 HG23 ' HB3' ' A' ' 34' ' ' ARG . 1.8 p -71.25 -16.96 62.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.398 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.602 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.4 OUTLIER -93.02 -16.84 24.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 108.002 179.986 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.697 ' N ' HD12 ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.51 -43.78 8.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.462 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.1 pp -72.59 -34.62 48.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.957 179.946 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 28' ' ' ALA . . . . . 0.721 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.721 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 87.97 33.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -46.39 101.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.571 ' O ' HG22 ' A' ' 32' ' ' VAL . 1.0 OUTLIER 54.29 18.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.965 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 32' ' ' VAL . . . . . 0.575 HG11 ' HE1' ' A' ' 37' ' ' TRP . 2.4 m 45.88 20.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.469 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.7 OUTLIER 68.72 -59.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.266 179.939 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 34' ' ' ARG . . . . . 0.522 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.3 tpt85 -61.31 -37.62 83.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.946 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.854 ' CB ' HD23 ' A' ' 38' ' ' LEU . 6.1 pt-20 48.81 36.79 8.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 36' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 0.9 OUTLIER -65.96 -20.99 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.419 179.965 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.575 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -86.23 -8.58 57.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.854 HD23 ' CB ' ' A' ' 35' ' ' GLU . 2.6 mm? -93.99 -18.22 22.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.535 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.3 -45.05 10.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 40' ' ' TYR . . . . . 0.552 ' O ' ' CD2' ' A' ' 40' ' ' TYR . 21.6 p90 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.972 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -178.03 37.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.14 -20.73 59.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 68.0 m-80 -70.26 -37.99 75.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 55.8 t -79.83 -9.52 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.675 ' O ' HD13 ' A' ' 33' ' ' LEU . 1.8 tm? -61.19 -29.53 69.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -115.69 -25.24 7.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 35' ' ' GLU . . . . . 0.509 ' HB3' HD21 ' A' ' 38' ' ' LEU . 2.4 mm-40 62.38 39.37 12.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.51 34.95 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.385 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 37' ' ' TRP . . . . . 0.537 ' C ' HD13 ' A' ' 38' ' ' LEU . 0.5 OUTLIER -143.15 10.61 1.73 Allowed 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 38' ' ' LEU . . . . . 0.647 ' N ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.08 -0.26 1.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.0 pt -104.47 -47.2 9.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 13.7 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.974 -179.997 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.52 66.53 2.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.327 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.486 ' O ' ' CG ' ' A' ' 4' ' ' GLU . 2.1 pt? -174.08 174.59 2.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.13 . . . . 0.0 109.25 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 0.486 ' CG ' ' O ' ' A' ' 3' ' ' LEU . 7.3 pt-20 47.26 -173.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.318 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.414 ' O ' ' C ' ' A' ' 6' ' ' THR . 0.4 OUTLIER 62.06 177.85 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.272 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.414 ' C ' ' O ' ' A' ' 5' ' ' LEU . 0.3 OUTLIER 37.51 58.88 1.28 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 110.451 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.401 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 11.5 mmmt -63.17 176.82 0.69 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 109.336 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' LYS . . . 66.27 126.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -140.47 13.8 2.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 110.293 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 ptpt -114.91 -37.01 4.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 14.1 m80 66.71 131.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.614 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.1 p -177.92 130.74 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.085 . . . . 0.0 109.347 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 65.8 49.39 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.581 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.4 t-20 -92.74 37.64 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.724 ' CD1' HD22 ' A' ' 21' ' ' LEU . 56.8 m-85 -52.31 171.91 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 110.969 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' MET . . . . . 0.41 ' O ' ' CB ' ' A' ' 17' ' ' MET . 0.1 OUTLIER -78.51 70.63 4.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.41 ' CB ' ' O ' ' A' ' 16' ' ' MET . 5.6 mtp 76.41 -54.75 0.59 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.103 . . . . 0.0 111.01 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.1 p30 178.41 105.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 11.6 p -111.97 60.53 0.62 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 110.439 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 20.1 mt-30 57.94 55.73 5.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.32 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.748 HD12 ' N ' ' A' ' 22' ' ' THR . 4.3 pp -119.55 -50.5 2.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.748 ' N ' HD12 ' A' ' 21' ' ' LEU . 3.2 m -76.78 85.58 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.357 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.8 -175.5 5.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.683 ' HD3' HG22 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -79.48 -156.95 0.12 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.23 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.683 HG22 ' HD3' ' A' ' 24' ' ' ARG . 3.5 m -85.51 48.74 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.427 ' CB ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 82.61 29.41 0.11 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 26' ' ' LYS . 4.0 m-20 40.3 30.61 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 26' ' ' LYS . . . -76.5 -10.43 59.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.171 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.585 ' HB2' ' NH1' ' A' ' 24' ' ' ARG . . . -71.13 -50.78 29.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.6 -83.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.725 ' O ' HG22 ' A' ' 32' ' ' VAL . 1.2 m-20 -138.28 22.17 2.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.725 HG22 ' O ' ' A' ' 31' ' ' ASN . 2.5 m 50.19 20.57 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.418 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 69.79 -59.91 0.49 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.4 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -61.23 -30.11 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.256 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.675 ' HA ' HD23 ' A' ' 38' ' ' LEU . 13.9 pt-20 43.94 35.48 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.449 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 11.0 m -63.09 -22.6 66.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 110.417 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.973 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.15 22.91 4.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.973 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -141.06 -44.71 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.453 HG23 ' HG3' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -68.24 -39.46 81.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 40' ' ' TYR . . . . . 0.436 ' C ' ' O ' ' A' ' 39' ' ' ILE . 9.2 p90 -34.47 142.12 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.987 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.9 141.26 18.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 73.81 -60.96 0.51 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 30.7 p -129.15 174.47 9.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.399 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -168.45 58.19 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -104.83 68.66 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 78.2 t -143.08 101.94 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.551 ' HE2' ' CD2' ' A' ' 51' ' ' HIS . 0.0 OUTLIER -152.95 154.99 36.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.3 ptmt -58.78 119.99 8.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.504 HD13 ' HA ' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -44.33 164.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ASP . . . . . 0.467 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.3 OUTLIER 64.0 112.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 51' ' ' HIS . . . . . 0.551 ' CD2' ' HE2' ' A' ' 47' ' ' LYS . 1.7 p80 -170.15 -41.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.61 -179.91 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -116.01 -179.64 3.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.103 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.1 mmmt -46.67 -64.08 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 59.9 t 66.12 101.86 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -129.99 -150.15 0.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.3 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 9.2 mtmt -41.21 122.61 1.86 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -174.24 104.56 0.11 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.61 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 72.33 -59.32 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.565 1.166 . . . . 0.0 110.325 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.12 123.01 33.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 25.0 mmtm -44.84 165.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -119.94 170.41 9.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.953 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -136.59 171.69 14.12 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 0.0 109.259 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.486 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 10.5 pt20 -84.11 -167.03 1.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 70.47 16.87 6.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.5 pt -100.97 -109.79 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.254 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 86.5 t60 -130.7 51.91 2.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.607 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -141.17 135.15 30.52 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 110.332 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.3 mt 67.98 177.66 0.25 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.282 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.87 80.75 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 10.9 p -172.6 80.43 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 110.037 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.472 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 25.1 t -103.22 -10.4 9.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.472 ' CG ' ' O ' ' A' ' 71' ' ' VAL . 2.3 mtpt -164.87 117.23 1.22 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.5 mmt -40.98 -40.52 1.43 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 110.968 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 16.2 mt-10 54.19 172.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -48.11 174.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 62.13 82.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 110.284 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.41 ' HG3' ' N ' ' A' ' 78' ' ' LEU . 1.0 OUTLIER -131.18 144.71 51.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.41 ' N ' ' HG3' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -112.29 163.12 14.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.248 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 6.4 p30 -171.88 -39.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.314 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 37.8 t0 -100.05 -58.87 1.82 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 109.257 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.5 tm0? 53.58 97.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.279 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -166.73 150.39 6.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -171.46 118.12 0.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 46.8 p -149.43 101.79 3.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 110.393 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.544 ' H ' HD23 ' A' ' 85' ' ' LEU . 1.2 pt? -111.28 -10.96 14.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 31.1 m -114.8 55.34 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.465 ' C ' ' N ' ' A' ' 89' ' ' ALA . 0.5 OUTLIER -132.82 174.23 10.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.081 . . . . 0.0 109.313 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.428 ' HG ' ' O ' ' A' ' 87' ' ' ASP . 0.7 OUTLIER 37.7 31.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.554 1.159 . . . . 0.0 109.307 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.465 ' N ' ' C ' ' A' ' 87' ' ' ASP . . . -155.88 -69.39 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 2.4 tttp -91.08 104.49 17.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.425 ' O ' ' CB ' ' A' ' 92' ' ' GLN . 1.3 t -112.05 -8.16 14.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.382 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.425 ' CB ' ' O ' ' A' ' 91' ' ' THR . 3.0 mt-30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.309 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 4.1 ptt180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.1 ttmt 69.41 147.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.506 HD12 HD12 ' A' ' 5' ' ' LEU . 0.7 OUTLIER -157.02 176.74 12.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.339 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -116.81 152.09 35.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.265 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.506 HD12 HD12 ' A' ' 3' ' ' LEU . 0.3 OUTLIER -177.14 145.49 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 34.6 p 39.51 87.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.385 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.6 mtpm? -63.17 -66.42 0.54 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.105 . . . . 0.0 109.293 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -176.56 126.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -140.53 13.89 2.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.25 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.95 -37.13 4.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.99 175.52 3.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.601 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.9 p -175.98 130.09 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -147.59 60.36 1.15 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 109.583 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.8 t30 175.56 40.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.451 1.094 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.563 ' CE1' ' HG2' ' A' ' 17' ' ' MET . 49.0 p90 -69.62 172.63 7.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 111.002 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 2.3 mtm -64.31 87.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.563 ' HG2' ' CE1' ' A' ' 15' ' ' PHE . 3.4 mtm -76.01 -39.36 55.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.996 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.453 ' HA ' HD21 ' A' ' 21' ' ' LEU . 1.5 m-20 -115.4 77.61 1.1 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.4 t -73.42 -37.7 65.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.375 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -171.46 74.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.308 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.453 HD21 ' HA ' ' A' ' 18' ' ' ASP . 1.3 pp -151.32 92.41 1.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.271 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 39.9 p -139.25 -56.75 0.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.392 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.406 ' HB2' ' CB ' ' A' ' 27' ' ' ASN . 0.5 OUTLIER -67.55 -177.29 0.72 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -135.35 -168.02 2.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 110.301 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.821 HG21 HD11 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -78.02 7.15 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.485 ' HD3' HG13 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -125.92 30.21 5.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.728 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 10.6 m-20 -138.04 73.96 1.46 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.728 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 86.41 -9.98 0.68 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -88.78 -51.52 5.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.533 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 56.96 17.95 3.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.647 ' HA ' HG22 ' A' ' 25' ' ' VAL . 0.9 OUTLIER 84.17 12.02 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.328 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.678 ' O ' HG23 ' A' ' 32' ' ' VAL . 0.8 OUTLIER 53.7 18.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.405 ' O ' ' HG2' ' A' ' 35' ' ' GLU . 1.5 tt 70.26 -58.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.465 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -52.11 -37.0 52.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.698 ' HB2' HD23 ' A' ' 38' ' ' LEU . 17.2 pt-20 45.11 62.22 2.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.475 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.0 OUTLIER -106.33 -5.92 18.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.38 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.643 ' HE1' HG11 ' A' ' 32' ' ' VAL . 2.5 m95 -93.0 -25.46 17.96 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.821 HD11 HG21 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -80.94 -38.5 27.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.265 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.475 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.3 pp -80.05 -37.53 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER 56.4 111.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER 69.88 145.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -156.97 -48.57 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.407 HG23 ' H ' ' A' ' 43' ' ' THR . 82.4 p -39.2 -48.52 1.78 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 110.44 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.87 101.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.278 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.659 ' O ' HD12 ' A' ' 45' ' ' LEU . 1.3 pp -82.43 56.21 3.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 4.9 m -52.19 -41.45 33.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.48 85.66 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.93 134.49 37.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.1 pt -55.53 177.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -169.71 -45.09 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 40.24 58.51 2.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.614 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -116.28 170.5 8.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.445 ' C ' ' CG1' ' A' ' 54' ' ' VAL . 5.1 mmtt -67.94 -66.22 0.59 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.614 ' O ' HG22 ' A' ' 54' ' ' VAL . 0.2 OUTLIER 40.55 85.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ARG . . . . . 0.424 ' NH1' ' HB3' ' A' ' 55' ' ' ARG . 5.6 mmm180 -91.68 82.57 5.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.285 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 33.4 mttt -60.22 166.47 2.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.318 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 41.2 84.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 109.548 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 6.9 pt20 -92.19 48.28 1.4 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 0.0 110.317 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.5 155.75 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -167.68 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 35.1 m-85 -133.1 115.25 14.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -145.69 158.12 43.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.68 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 89.7 mt-30 -47.26 -66.23 0.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.68 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 83.68 100.61 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.1 pt -131.88 -105.85 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 40.49 61.96 1.47 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.601 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' GLN . . . . . 1.04 ' O ' HD12 ' A' ' 68' ' ' LEU . 23.6 mt-30 -81.72 57.0 3.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.324 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 1.04 HD12 ' O ' ' A' ' 67' ' ' GLN . 0.2 OUTLIER 39.84 75.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.3 mtt85 -122.01 58.95 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 2.4 m -171.35 55.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.972 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 7.8 m -66.98 -10.64 12.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.38 112.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.302 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -46.09 130.54 10.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.0 110.982 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -98.16 143.54 28.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -138.77 170.4 16.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -80.91 59.18 3.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.282 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.492 ' O ' ' N ' ' A' ' 79' ' ' ASN . 0.1 OUTLIER -157.01 177.54 11.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.413 ' HG ' ' C ' ' A' ' 77' ' ' LYS . 0.9 OUTLIER 62.26 -77.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 179.943 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 79' ' ' ASN . . . . . 0.492 ' N ' ' O ' ' A' ' 77' ' ' LYS . 63.0 t30 41.87 29.18 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' ASP . . . . . 0.407 ' N ' ' C ' ' A' ' 78' ' ' LEU . 67.7 m-20 59.52 91.05 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -99.28 79.33 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.315 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -148.27 114.81 5.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 109.268 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 7.4 p30 -172.32 116.86 0.35 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.797 ' O ' HD23 ' A' ' 85' ' ' LEU . 2.4 p -47.49 -27.11 1.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.417 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.797 HD23 ' O ' ' A' ' 84' ' ' THR . 0.3 OUTLIER 163.99 -29.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.665 HG22 HD12 ' A' ' 85' ' ' LEU . 0.8 OUTLIER -128.29 -104.93 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.481 ' H ' HG23 ' A' ' 86' ' ' VAL . 2.5 p-10 43.04 88.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.525 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.9 OUTLIER -147.44 20.11 1.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.112 . . . . 0.0 109.26 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 72.76 60.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.117 . . . . 0.0 109.279 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.0 -39.16 91.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 18.4 p -104.53 -10.55 17.55 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.365 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 16.3 pt20 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.304 -179.992 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.51 170.03 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.246 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -104.08 177.5 4.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -103.62 175.04 5.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -61.37 178.54 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.34 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.401 HG23 ' O ' ' A' ' 6' ' ' THR . 9.7 t -96.86 117.3 30.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.415 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.25 -172.51 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.37 155.29 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.459 ' C ' ' N ' ' A' ' 11' ' ' HIS . 3.7 mm-40 -139.98 90.18 2.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 110.278 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.439 ' NZ ' ' CB ' ' A' ' 10' ' ' LYS . 1.0 OUTLIER 38.69 30.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.286 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.459 ' N ' ' C ' ' A' ' 9' ' ' GLU . 2.4 m80 -73.33 90.14 1.63 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 109.607 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -127.67 6.72 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.265 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 31.9 m80 -101.35 -160.53 0.8 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.62 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 8.4 p-10 40.57 45.25 1.93 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -130.05 -46.91 1.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 111.035 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.8 mmt -37.94 -61.51 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -120.83 -57.21 1.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.968 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.459 ' H ' HD23 ' A' ' 21' ' ' LEU . 4.3 t70 72.79 121.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.411 ' C ' ' O ' ' A' ' 18' ' ' ASP . 5.3 p 37.92 56.14 1.6 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.408 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -170.0 -41.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.459 HD23 ' H ' ' A' ' 18' ' ' ASP . 1.4 pp -45.47 -56.49 5.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.34 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.42 HG22 ' O ' ' A' ' 21' ' ' LEU . 14.8 t 40.71 28.81 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.085 . . . . 0.0 110.389 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.42 ' N ' ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -144.4 160.64 40.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -133.46 155.45 49.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.407 HG22 ' O ' ' A' ' 25' ' ' VAL . 5.0 p 39.27 68.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.493 ' CB ' ' HB2' ' A' ' 30' ' ' ALA . 0.0 OUTLIER 72.13 -66.23 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.675 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 53.0 m-20 -170.22 37.56 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.675 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 82.35 -9.34 1.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -178.0 -48.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.493 ' HB2' ' CB ' ' A' ' 26' ' ' LYS . . . 64.03 -80.73 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.721 ' C ' HG13 ' A' ' 32' ' ' VAL . 80.9 m-20 -138.29 13.44 2.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.721 HG13 ' C ' ' A' ' 31' ' ' ASN . 1.1 m 65.23 9.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.442 ' O ' ' CD ' ' A' ' 35' ' ' GLU . 1.6 tp 81.57 -48.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.699 ' HB3' HG23 ' A' ' 36' ' ' THR . 23.2 mmt180 -65.35 -42.32 92.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.991 ' HA ' HD23 ' A' ' 38' ' ' LEU . 0.3 OUTLIER 57.7 35.91 26.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.699 HG23 ' HB3' ' A' ' 34' ' ' ARG . 12.6 p -74.34 -25.24 59.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 0.0 110.374 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.689 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -93.56 -4.84 50.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 108.029 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.991 HD23 ' HA ' ' A' ' 35' ' ' GLU . 3.3 mm? -93.73 -25.5 17.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.8 pt -82.19 -35.44 13.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER 56.58 108.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.992 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.17 -26.86 2.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 2.5 t30 61.45 102.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 77.5 m -44.02 156.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 110.435 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.0 ptmt -155.54 78.2 1.0 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.284 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -76.85 57.68 1.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.547 HG22 ' O ' ' A' ' 46' ' ' VAL . 6.0 p -129.86 54.98 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.37 101.53 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.332 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.4 mtpt -54.14 115.94 2.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.15 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.435 ' N ' HD13 ' A' ' 49' ' ' ILE . 0.0 OUTLIER -61.22 -172.15 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -100.78 -42.11 6.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 40.94 63.85 1.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.594 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 47.89 93.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.53 -80.87 0.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 31.7 m -81.95 54.0 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -131.29 86.53 2.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.8 mmtm -80.94 72.47 7.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 52.7 100.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.556 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -64.89 143.87 57.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.264 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.07 138.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.7 49.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -168.99 158.43 8.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 110.985 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.611 ' H ' HD23 ' A' ' 62' ' ' LEU . 1.5 pt? -108.48 -176.37 3.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.281 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.56 113.07 20.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.2 14.44 7.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.128 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.651 HG22 ' N ' ' A' ' 66' ' ' HIS . 46.6 mm -91.13 -107.8 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.651 ' N ' HG22 ' A' ' 65' ' ' ILE . 38.8 m80 -69.34 94.56 0.73 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.606 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -109.54 176.12 5.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.266 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -92.5 166.62 12.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.132 . . . . 0.0 109.249 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 179.54 166.15 1.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.58 171.13 14.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.991 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 7.8 p -104.44 17.49 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.8 mttt 65.77 161.59 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.353 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.6 mmm -47.56 175.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.987 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -125.69 169.61 12.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -81.51 174.81 11.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.291 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.3 ptp180 -148.22 125.59 11.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.493 ' O ' ' N ' ' A' ' 79' ' ' ASN . 5.6 mtmt -148.13 -169.75 3.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 0.0 109.327 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.453 ' HG ' ' C ' ' A' ' 77' ' ' LYS . 1.8 mt 66.87 -63.93 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 79' ' ' ASN . . . . . 0.493 ' N ' ' O ' ' A' ' 77' ' ' LYS . 53.0 p-10 -70.46 57.99 0.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' ASP . . . . . 0.413 ' N ' ' O ' ' A' ' 78' ' ' LEU . 1.5 m-20 56.12 104.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -169.78 51.23 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.091 . . . . 0.0 110.268 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' ALA . . . . . 0.401 ' O ' ' O ' ' A' ' 83' ' ' ASN . . . -175.86 -176.02 0.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' ASN . . . . . 0.401 ' O ' ' O ' ' A' ' 82' ' ' ALA . 25.6 m120 60.65 150.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 53.1 p -110.59 -100.97 0.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.347 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.655 ' H ' HD23 ' A' ' 85' ' ' LEU . 1.9 pt? -103.09 -11.08 18.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.661 ' O ' HG12 ' A' ' 86' ' ' VAL . 81.5 t 42.11 52.88 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.27 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -122.31 88.81 3.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -147.07 20.15 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -172.07 -67.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.099 . . . . 0.0 109.28 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.91 142.87 31.12 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.593 ' O ' HG23 ' A' ' 91' ' ' THR . 8.9 t -171.9 60.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.374 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.11 120.92 0.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 14.3 tp 57.9 107.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.72 118.14 2.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -174.73 121.53 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.534 ' O ' ' C ' ' A' ' 7' ' ' LYS . 9.4 t -91.23 52.88 2.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.098 . . . . 0.0 110.428 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.534 ' C ' ' O ' ' A' ' 6' ' ' THR . 0.9 OUTLIER 28.62 66.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -40.64 -55.53 2.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.437 1.086 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.501 ' O ' ' C ' ' A' ' 10' ' ' LYS . 2.9 mt-10 49.96 86.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 110.246 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.501 ' C ' ' O ' ' A' ' 9' ' ' GLU . 11.3 mtmm 32.38 40.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.461 ' N ' ' O ' ' A' ' 9' ' ' GLU . 95.2 m-70 61.06 62.24 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.561 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 9' ' ' GLU . 10.9 t -152.06 120.28 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.503 ' O ' ' ND2' ' A' ' 14' ' ' ASN . 1.7 t-160 -87.75 -73.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.563 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASN . . . . . 0.503 ' ND2' ' O ' ' A' ' 13' ' ' HIS . 0.5 OUTLIER 177.82 105.6 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.286 -179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER 178.86 -44.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 111.04 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 8.3 ptm -97.98 58.25 1.35 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 0.0 111.02 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -155.89 -90.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 110.983 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 173.78 116.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.462 HG23 ' O ' ' A' ' 19' ' ' THR . 14.0 t -143.87 41.96 1.43 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.387 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 174.94 -65.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.261 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.403 ' O ' ' C ' ' A' ' 22' ' ' THR . 0.3 OUTLIER -160.5 -52.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.245 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.403 ' C ' ' O ' ' A' ' 21' ' ' LEU . 1.5 m 38.16 90.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 110.389 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.29 159.68 9.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.29 156.71 38.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 110.306 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.451 ' O ' ' N ' ' A' ' 29' ' ' ALA . 71.1 t 40.9 69.06 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 29.8 tptt 40.46 44.76 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 109.35 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.624 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 38.5 t30 59.63 49.76 8.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.696 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 78.55 -3.1 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.696 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 84.32 32.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.92 101.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.582 ' O ' ' N ' ' A' ' 35' ' ' GLU . 2.7 m-20 50.03 24.62 1.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.702 HG22 ' O ' ' A' ' 32' ' ' VAL . 3.2 p 38.26 28.28 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.517 ' N ' ' O ' ' A' ' 31' ' ' ASN . 26.8 tp 64.96 -67.38 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.543 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.56 -10.94 60.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.148 . . . . 0.0 110.337 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.723 ' HB2' HD23 ' A' ' 38' ' ' LEU . 13.3 pt-20 45.11 56.79 5.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 5.6 p -61.05 -22.88 65.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 1.017 ' C ' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.39 32.42 1.36 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 107.961 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 1.017 HD22 ' C ' ' A' ' 37' ' ' TRP . 2.8 mm? -140.68 -46.64 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -71.03 -26.91 28.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -55.22 165.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.12 -163.99 0.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -140.67 -47.59 0.42 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.443 ' O ' ' CG ' ' A' ' 44' ' ' LYS . 13.0 p -96.48 150.46 20.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 110.421 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.443 ' CG ' ' O ' ' A' ' 43' ' ' THR . 5.4 mtmp? -154.52 104.23 2.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -122.1 60.37 0.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.581 HG13 ' O ' ' A' ' 46' ' ' VAL . 12.5 p -170.58 94.16 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.8 -12.04 22.65 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.09 88.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.514 HD13 ' HA ' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -44.49 164.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 109.294 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ASP . . . . . 0.465 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -101.34 -42.69 6.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.301 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 40.44 56.0 2.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 62.54 93.54 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.03 -80.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 35.8 m -82.55 53.35 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.325 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -140.7 78.18 1.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.29 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 2.5 mmtt -75.37 177.21 6.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.319 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 20.5 p80 -137.82 60.12 1.64 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.626 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 22.8 pt20 -173.16 172.7 3.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 9.0 ptp85 -144.92 120.54 10.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.283 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.9 130.61 37.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 18.5 t80 -173.71 110.28 0.17 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.515 HD23 ' N ' ' A' ' 62' ' ' LEU . 0.1 OUTLIER -112.73 -44.1 3.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 109.274 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.689 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 5.3 mt-30 -133.66 -79.14 0.47 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 110.308 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.689 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 83.49 100.38 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.613 HG22 ' N ' ' A' ' 66' ' ' HIS . 52.0 mt -132.15 -110.6 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.613 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.0 OUTLIER -132.25 48.09 2.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.586 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 3.0 mp0 51.55 177.34 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 110.269 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 9.9 mt -85.09 62.72 7.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 21.0 ptt180 178.49 162.92 0.71 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -145.48 42.6 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.041 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.659 HG12 ' O ' ' A' ' 71' ' ' VAL . 78.3 t 60.51 16.23 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.478 ' CG ' ' O ' ' A' ' 71' ' ' VAL . 0.5 OUTLIER -165.1 63.87 0.12 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.277 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.32 59.72 0.58 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 175.79 42.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -100.15 119.15 37.88 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 6.3 ptt-85 -92.1 142.81 27.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.662 ' C ' HD23 ' A' ' 78' ' ' LEU . 0.0 OUTLIER -168.52 149.7 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.662 HD23 ' C ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -155.88 -46.82 0.08 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 24.1 m-80 -86.09 48.82 1.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 8.7 t70 70.8 -65.14 0.35 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.275 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -166.04 151.74 8.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.293 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . 55.38 -179.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -87.55 -88.78 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 109.269 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 31.1 p 41.11 87.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.379 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 2.9 pp -114.04 -10.85 12.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.546 HG22 ' O ' ' A' ' 86' ' ' VAL . 1.5 p -153.31 76.26 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 27.8 p-10 177.53 63.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.41 -30.61 71.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -177.99 83.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 24.6 mmtp 66.21 -171.13 0.19 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.688 ' O ' HG23 ' A' ' 91' ' ' THR . 12.3 t -116.4 55.39 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 110.45 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.274 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.484 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.484 ' CB ' ' O ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER 86.64 149.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -166.17 178.73 6.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 17.9 pt-20 -103.68 171.86 7.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 110.293 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -172.75 155.13 3.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -114.87 106.84 14.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 11.9 ptmt -63.26 178.8 0.48 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -86.57 75.5 9.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -92.71 25.2 3.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 110.271 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.45 -39.02 5.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 47.3 t-80 40.94 90.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.586 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.557 ' O ' HG23 ' A' ' 12' ' ' VAL . 27.0 m -130.02 83.45 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -101.85 61.11 0.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.566 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -96.06 26.66 4.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.416 ' O ' ' N ' ' A' ' 17' ' ' MET . 2.9 t80 -54.92 138.26 43.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.098 . . . . 0.0 110.943 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.97 97.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.46 ' CG ' ' N ' ' A' ' 18' ' ' ASP . 5.1 ptt? -60.64 -49.02 79.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.46 ' N ' ' CG ' ' A' ' 17' ' ' MET . 0.6 OUTLIER 40.81 80.61 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.299 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 59.8 p -79.18 -33.87 43.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.42 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 168.94 72.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.339 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.428 ' CD2' ' OD2' ' A' ' 18' ' ' ASP . 0.4 OUTLIER -46.7 -68.6 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.324 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.4 ' C ' ' O ' ' A' ' 21' ' ' LEU . 1.4 m 38.13 90.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.389 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.66 165.99 4.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.415 ' O ' ' C ' ' A' ' 25' ' ' VAL . 63.3 mtm180 -142.4 157.89 44.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.291 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.434 HG22 ' O ' ' A' ' 25' ' ' VAL . 3.5 p 38.67 70.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 71.26 -75.26 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.652 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 14.3 t-20 -171.8 77.06 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.698 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 81.07 -3.54 1.74 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.698 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.2 36.79 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.29 102.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.262 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' HG13 ' A' ' 32' ' ' VAL . 0.4 OUTLIER 57.88 17.68 4.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.709 ' O ' HG23 ' A' ' 32' ' ' VAL . 0.8 OUTLIER 52.81 19.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 70.5 -58.72 0.54 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.46 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 mmp_? -53.28 -35.99 60.67 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.556 ' CA ' HD23 ' A' ' 38' ' ' LEU . 10.0 pt-20 44.82 65.03 1.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -106.82 -10.73 15.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 110.42 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.639 ' HE1' HG11 ' A' ' 32' ' ' VAL . 1.0 OUTLIER -93.22 -11.84 31.67 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.666 ' N ' HD22 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -93.59 -49.85 5.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.261 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pp -86.54 5.07 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.7 p90 -51.02 160.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 111.014 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.37 -157.28 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -142.78 -55.68 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.466 HG23 ' N ' ' A' ' 44' ' ' LYS . 3.1 t -172.47 -52.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.466 ' N ' HG23 ' A' ' 43' ' ' THR . 0.0 OUTLIER 52.38 89.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 109.302 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.457 ' HB2' ' CE ' ' A' ' 47' ' ' LYS . 0.6 OUTLIER -103.69 61.98 0.76 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.55 ' O ' HG23 ' A' ' 46' ' ' VAL . 35.7 m -66.64 73.85 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.419 1.074 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.457 ' CE ' ' HB2' ' A' ' 45' ' ' LEU . 0.6 OUTLIER -75.85 145.48 40.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.95 105.95 0.31 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.426 ' O ' ' N ' ' A' ' 51' ' ' HIS . 1.8 pt -61.77 -178.04 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 10.1 t70 70.13 -65.21 0.33 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' HIS . . . . . 0.426 ' N ' ' O ' ' A' ' 49' ' ' ILE . 72.5 t60 44.15 71.25 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.589 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -40.51 155.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.91 -80.02 0.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.402 ' O ' HG13 ' A' ' 54' ' ' VAL . 4.3 p -171.24 99.07 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.71 51.52 0.74 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.277 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.49 174.91 5.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 82.9 t60 67.07 90.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.613 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 42.0 mt-30 -94.11 172.52 8.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.307 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 2.1 ttt-85 -48.65 167.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 110.303 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.1 177.62 7.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -165.9 161.09 17.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.988 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -138.46 153.28 48.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.402 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 2.6 pt20 -82.48 145.13 29.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.576 1.172 . . . . 0.0 110.268 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.402 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.63 95.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.624 HG22 ' N ' ' A' ' 66' ' ' HIS . 21.8 mt -102.78 -110.07 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.624 ' N ' HG22 ' A' ' 65' ' ' ILE . 23.8 m-70 -131.39 51.27 2.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.58 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -58.48 106.89 0.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.332 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 83.5 mt -83.9 176.38 8.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.122 . . . . 0.0 109.257 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -160.66 154.97 23.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.081 . . . . 0.0 110.26 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 74.6 m 60.51 151.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 110.059 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 10.1 t -102.19 -10.42 9.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.75 68.18 9.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 109.289 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -40.87 78.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 15.7 pm0 -119.06 163.5 16.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.28 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -118.11 171.5 8.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.349 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.46 134.68 52.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 110.345 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.438 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.1 OUTLIER -100.13 163.75 12.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.25 155.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -171.85 -40.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -73.75 148.71 42.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.401 ' CD ' HG22 ' A' ' 84' ' ' THR . 0.5 OUTLIER 55.33 104.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -106.81 -21.51 13.0 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.152 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -172.23 132.44 0.64 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.401 HG22 ' CD ' ' A' ' 81' ' ' GLN . 1.6 t -158.84 66.63 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.389 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.655 ' H ' HD23 ' A' ' 85' ' ' LEU . 0.4 OUTLIER -111.87 -11.0 13.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.418 ' C ' ' O ' ' A' ' 85' ' ' LEU . 7.0 m 38.73 32.37 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.484 ' O ' ' N ' ' A' ' 89' ' ' ALA . 1.6 t70 -84.43 -169.02 2.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.919 HD12 ' O ' ' A' ' 88' ' ' LEU . 1.2 pp 41.62 24.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.484 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . -81.31 -45.28 16.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 11.1 mttt 66.02 159.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.605 ' O ' HG23 ' A' ' 91' ' ' THR . 15.0 t -174.13 102.74 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 110.362 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.513 ' CB ' ' O ' ' A' ' 91' ' ' THR . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 4.0 mpp_? . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.5 mttt -82.67 173.97 11.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 66.7 128.26 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -129.26 68.44 1.41 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.25 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -159.67 -63.17 0.07 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.419 ' O ' ' N ' ' A' ' 8' ' ' ALA . 2.8 t -126.31 50.95 1.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.372 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.5 ptmm? -70.12 61.0 0.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.321 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 6' ' ' THR . . . -143.43 67.8 1.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 33.7 mt-10 -91.37 17.3 8.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 110.269 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.86 -37.29 4.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 67.99 130.7 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 109.595 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.619 HG23 ' N ' ' A' ' 13' ' ' HIS . 11.4 m -128.11 -143.83 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.619 ' N ' HG23 ' A' ' 12' ' ' VAL . 0.3 OUTLIER 77.29 157.48 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.622 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ASN . . . . . 0.512 ' CB ' ' O ' ' A' ' 13' ' ' HIS . 0.5 OUTLIER 83.37 -5.72 1.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.292 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.598 ' CE2' ' O ' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -155.77 53.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.2 mtp -118.67 -35.37 3.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.944 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -42.77 -38.35 2.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.139 . . . . 0.0 111.053 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -150.13 98.95 2.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 69.4 p -80.22 60.89 3.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.401 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.459 ' O ' ' C ' ' A' ' 21' ' ' LEU . 1.0 OUTLIER 177.07 -55.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.166 . . . . 0.0 110.295 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.894 ' O ' HD12 ' A' ' 21' ' ' LEU . 3.8 pp 35.7 87.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.249 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.417 ' O ' ' C ' ' A' ' 23' ' ' LYS . 68.4 p -97.89 -33.92 11.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.397 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.417 ' C ' ' O ' ' A' ' 22' ' ' THR . 1.5 tptt 38.52 -139.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.529 ' CG ' ' N ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -150.45 -142.47 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 110.289 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.529 ' N ' ' CG ' ' A' ' 24' ' ' ARG . 4.1 p 43.4 76.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.464 1.103 . . . . 0.0 109.336 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.3 OUTLIER 68.63 -62.13 0.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.695 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 40.4 t30 84.43 102.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.695 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 85.4 -9.37 0.81 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.474 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -147.88 38.06 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -34.88 -49.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.733 ' O ' HG22 ' A' ' 32' ' ' VAL . 41.2 m-80 -163.35 38.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.733 HG22 ' O ' ' A' ' 31' ' ' ASN . 2.4 m 50.61 20.11 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.419 ' N ' ' C ' ' A' ' 31' ' ' ASN . 2.9 mp 70.34 -57.97 0.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.474 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -61.64 -33.45 73.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.711 ' HA ' HD23 ' A' ' 38' ' ' LEU . 6.6 pt-20 47.2 36.34 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.566 HG22 ' CD2' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -66.45 -22.83 66.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.408 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.936 ' C ' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.56 28.78 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.936 HD22 ' C ' ' A' ' 37' ' ' TRP . 1.0 OUTLIER -140.97 -46.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.582 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.3 pt -103.18 -29.58 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.147 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' TYR . . . . . 0.582 ' CD1' ' O ' ' A' ' 39' ' ' ILE . 2.8 p90 35.77 59.62 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.69 -86.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 22.4 t-20 -163.47 -57.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 15.2 t -104.94 150.9 24.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.362 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.9 pttt -89.9 100.85 13.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.332 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.77 60.77 0.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 16.9 m -58.52 -32.8 46.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 67.64 82.82 0.17 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.29 160.66 4.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 109.33 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.468 ' HA ' HD13 ' A' ' 49' ' ' ILE . 0.7 OUTLIER -46.65 164.22 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 1.4 m-20 -102.4 -42.17 6.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.358 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 57.46 58.14 3.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.622 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -175.21 171.29 2.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.0 -82.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.338 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 43.0 t 62.12 64.06 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ARG . . . . . 0.527 ' CG ' ' N ' ' A' ' 56' ' ' LYS . 0.2 OUTLIER -128.97 -150.13 0.43 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.265 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.527 ' N ' ' CG ' ' A' ' 55' ' ' ARG . 7.1 pttm -128.54 173.01 10.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.122 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' HIS . . . . . 0.504 ' O ' ' CG ' ' A' ' 57' ' ' HIS . 9.4 p80 -99.21 59.98 1.16 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 3.2 pt20 -76.78 57.7 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.581 1.176 . . . . 0.0 110.302 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.63 120.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 31.4 mmtt -45.37 134.33 6.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 18.2 m-85 -74.77 93.91 2.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 0.0 110.97 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -163.76 171.81 15.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -47.73 107.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.28 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.19 14.13 8.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.349 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 3.7 pt -102.9 -110.02 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 60.4 t60 -74.54 78.34 1.96 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.593 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.4 pp0? -111.47 52.96 0.73 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 7.6 mt 41.51 85.51 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 109.296 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -129.93 46.01 2.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.242 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 70' ' ' SER . . . . . 0.439 ' O ' ' N ' ' A' ' 72' ' ' LYS . 23.3 p 50.16 70.79 0.46 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.973 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.569 ' O ' HG23 ' A' ' 71' ' ' VAL . 34.5 m -65.73 75.53 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 70' ' ' SER . 0.2 OUTLIER 41.43 62.6 1.47 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 0.0 109.295 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -39.84 151.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.996 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 18.9 pt-20 -134.78 51.25 2.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -45.58 167.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 37.8 mtm-85 55.31 88.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.499 ' O ' ' N ' ' A' ' 79' ' ' ASN . 0.1 OUTLIER -114.06 155.29 26.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.494 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER 33.53 -96.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.501 1.125 . . . . 0.0 109.258 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 79' ' ' ASN . . . . . 0.499 ' N ' ' O ' ' A' ' 77' ' ' LYS . 44.4 m-20 45.32 29.71 0.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -81.16 -52.9 6.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 109.275 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 46.22 73.09 0.19 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 110.348 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -66.99 97.62 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 83' ' ' ASN . . . . . 0.411 ' C ' ' CG2' ' A' ' 84' ' ' THR . 2.1 t30 -153.24 75.44 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.254 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.411 ' CG2' ' C ' ' A' ' 83' ' ' ASN . 0.0 OUTLIER 40.22 74.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.374 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.702 ' CD1' HG13 ' A' ' 86' ' ' VAL . 0.4 OUTLIER -176.29 -38.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.702 HG13 ' CD1' ' A' ' 85' ' ' LEU . 2.3 m -109.33 37.87 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.493 ' O ' ' N ' ' A' ' 89' ' ' ALA . 17.9 m-20 -129.66 -93.04 0.43 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.591 HD12 ' O ' ' A' ' 88' ' ' LEU . 1.1 pp 38.75 28.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.256 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . 69.84 71.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 10.5 mmtt 52.44 -98.37 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 25.1 p -146.39 62.4 1.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.38 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 11.1 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.316 179.981 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 25.9 ttp85 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -95.42 130.16 42.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.343 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 55.13 175.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.96 -59.42 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 110.285 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.581 ' HG ' HG22 ' A' ' 6' ' ' THR . 6.1 tp -145.43 -81.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.581 HG22 ' HG ' ' A' ' 5' ' ' LEU . 2.1 t -169.26 125.43 0.9 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.426 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.551 ' O ' ' HB2' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -63.21 127.24 30.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.551 ' HB2' ' O ' ' A' ' 7' ' ' LYS . . . 173.02 72.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.343 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -92.95 28.77 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.27 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -119.36 -42.08 2.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.413 ' O ' ' CD2' ' A' ' 11' ' ' HIS . 46.2 p-80 41.07 74.84 0.09 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 109.608 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -121.51 6.76 5.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -85.73 50.71 2.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.654 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -148.73 -157.65 0.84 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.542 1.151 . . . . 0.0 109.277 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 39.2 p90 -48.26 -28.79 3.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' MET . . . . . 0.502 ' C ' ' CG ' ' A' ' 17' ' ' MET . 0.4 OUTLIER -38.58 -61.31 0.72 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.978 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.502 ' CG ' ' C ' ' A' ' 16' ' ' MET . 0.0 OUTLIER 176.02 123.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.996 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 15.6 t0 -161.02 81.62 0.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.341 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -177.96 -39.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.43 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -141.23 54.14 1.55 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.295 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.641 ' O ' HG22 ' A' ' 22' ' ' THR . 5.3 mt -47.58 -49.33 27.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.641 HG22 ' O ' ' A' ' 21' ' ' LEU . 14.3 t 47.13 31.54 1.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.394 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.4 168.29 2.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.447 ' NH1' HG23 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -73.88 -154.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.283 -179.943 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.447 HG23 ' NH1' ' A' ' 24' ' ' ARG . 22.7 t -83.35 50.63 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.425 ' C ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER 72.98 48.54 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.322 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 26' ' ' LYS . 45.4 t30 39.81 32.01 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.425 ' N ' ' C ' ' A' ' 26' ' ' LYS . . . -77.9 -10.37 59.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -83.21 -45.05 14.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.19 -81.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.585 ' C ' HG13 ' A' ' 32' ' ' VAL . 12.4 p30 -138.34 13.44 2.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.709 ' O ' HG23 ' A' ' 32' ' ' VAL . 1.0 OUTLIER 57.4 18.02 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.455 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 11.6 tp 77.68 -56.36 0.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.749 ' HB3' HG23 ' A' ' 36' ' ' THR . 0.7 OUTLIER -59.31 -51.14 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.913 ' HA ' HD13 ' A' ' 38' ' ' LEU . 1.1 mt-10 71.32 20.25 5.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.749 HG23 ' HB3' ' A' ' 34' ' ' ARG . 39.9 p -53.44 -30.05 38.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.386 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.911 ' C ' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.07 24.0 4.0 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.913 HD13 ' HA ' ' A' ' 35' ' ' GLU . 1.6 mp -141.58 -45.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -70.74 -37.62 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 53.2 174.36 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.61 -54.36 5.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 30.8 p30 -77.09 62.42 2.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.1 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.441 ' CG2' HD12 ' A' ' 45' ' ' LEU . 10.6 t -80.13 149.23 30.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 110.405 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.6 mttm -56.16 -94.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.441 HD12 ' CG2' ' A' ' 43' ' ' THR . 39.8 mt 40.7 49.88 2.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.698 ' O ' HG23 ' A' ' 46' ' ' VAL . 16.8 m -66.16 74.66 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.557 1.161 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -66.39 144.32 56.6 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.317 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 14.2 ptmt -65.08 129.09 38.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.34 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.476 HD13 ' HA ' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -45.98 164.22 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ASP . . . . . 0.459 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.4 OUTLIER 54.89 100.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 109.28 179.948 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 3.2 m-70 -99.57 -75.14 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.617 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -166.45 160.21 15.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.53 50.09 2.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 23.1 m -96.91 59.53 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 109.295 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -118.99 82.67 1.9 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.427 1.079 . . . . 0.0 110.352 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.19 86.82 2.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' HIS . . . . . 0.413 ' CG ' ' H ' ' A' ' 58' ' ' GLN . 17.9 p-80 -122.89 -124.18 0.26 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.614 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.413 ' H ' ' CG ' ' A' ' 57' ' ' HIS . 0.2 OUTLIER 40.73 78.51 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.328 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 2.9 mtm180 -78.26 166.86 22.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.447 1.092 . . . . 0.0 110.317 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.54 178.37 10.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 25.2 p90 -174.52 131.82 0.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 0.0 111.037 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.786 HD12 ' HG2' ' A' ' 63' ' ' GLN . 0.7 OUTLIER -168.18 169.8 10.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.786 ' HG2' HD12 ' A' ' 62' ' ' LEU . 21.3 pt20 -45.41 169.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.287 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -149.57 20.71 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 0.0 109.256 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.757 HD12 HD21 ' A' ' 68' ' ' LEU . 1.2 pt -68.59 -11.8 15.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 65' ' ' ILE . 54.2 m-70 39.76 -101.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 8.1 mm-40 -102.25 143.59 31.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.252 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.757 HD21 HD12 ' A' ' 65' ' ' ILE . 82.1 mt -88.74 -63.98 1.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 1.161 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.46 124.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.26 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' SER . . . . . 0.422 ' C ' ' N ' ' A' ' 72' ' ' LYS . 49.0 m -154.38 112.94 3.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.999 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.445 ' O ' ' C ' ' A' ' 72' ' ' LYS . 8.3 p -45.89 -25.99 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.445 ' C ' ' O ' ' A' ' 71' ' ' VAL . 0.8 OUTLIER 37.19 -142.07 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 73' ' ' MET . . . . . 0.425 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 10.6 mtt 61.11 136.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 110.947 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -67.32 123.22 19.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.175 . . . . 0.0 110.279 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 9.9 pt20 -46.99 158.96 0.11 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 21.2 ptt180 -165.18 56.33 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.296 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.436 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.2 OUTLIER -98.75 34.16 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.436 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -36.75 154.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 5.3 m120 -103.77 -0.54 29.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 14.0 t0 -156.29 92.86 1.36 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 109.356 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 76.3 mt-30 -99.94 87.94 3.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -124.53 64.73 1.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.326 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 31.4 p-10 -102.37 83.75 2.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 5.3 m -77.38 -40.58 43.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.38 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -124.77 -95.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.588 HG13 ' O ' ' A' ' 86' ' ' VAL . 11.4 p -158.23 64.06 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -86.25 85.85 7.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.636 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.7 OUTLIER -89.65 15.31 9.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.636 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 79.52 85.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.127 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -152.61 -46.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 58.2 p -111.12 64.95 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.373 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.956 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -93.67 177.23 6.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.419 ' N ' HD23 ' A' ' 3' ' ' LEU . 2.6 pt? -41.91 122.39 2.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -123.39 170.44 10.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.299 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.55 122.37 4.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.544 ' O ' ' C ' ' A' ' 7' ' ' LYS . 11.2 t -127.58 145.99 50.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.384 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.544 ' C ' ' O ' ' A' ' 6' ' ' THR . 1.5 mtmm 28.64 81.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.319 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -134.33 -46.55 0.76 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 7.0 mt-10 70.74 -128.57 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.341 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -91.45 34.37 0.96 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 109.308 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.45 ' C ' ' CG2' ' A' ' 12' ' ' VAL . 38.1 m80 65.83 155.88 0.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.6 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.45 ' CG2' ' C ' ' A' ' 11' ' ' HIS . 2.2 t -151.98 117.07 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 67.4 t60 -159.2 -54.54 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 109.593 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -106.92 107.19 18.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -111.53 -46.27 3.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' MET . . . . . 0.421 ' HB2' HG23 ' A' ' 19' ' ' THR . 5.2 ptp -130.41 47.57 2.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 111.022 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.452 ' SD ' ' N ' ' A' ' 18' ' ' ASP . 0.5 OUTLIER -42.75 -50.34 5.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 111.027 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.452 ' N ' ' SD ' ' A' ' 17' ' ' MET . 38.6 t70 -144.67 95.15 2.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.421 HG23 ' HB2' ' A' ' 16' ' ' MET . 0.0 OUTLIER -171.36 -41.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 110.379 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -161.96 64.07 0.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.314 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.2 mp -49.56 -79.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 12.6 t -161.04 29.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 110.381 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.5 143.1 27.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.417 ' CG ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -126.39 156.2 40.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.359 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.748 HG22 ' O ' ' A' ' 25' ' ' VAL . 2.4 p 40.2 44.94 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.7 tptt 65.38 52.07 1.47 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.425 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 44.3 t-20 56.94 61.08 2.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.736 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 68.17 7.82 6.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.736 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 88.12 -8.71 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 43.4 -90.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.562 ' N ' ' O ' ' A' ' 29' ' ' ALA . 1.4 m-20 -138.07 23.73 2.8 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.539 1.15 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.74 HG12 ' O ' ' A' ' 32' ' ' VAL . 79.4 t 40.76 26.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.483 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER 67.87 -60.86 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.516 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 6.3 tpm_? -79.46 -27.71 41.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 0.0 110.306 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.845 ' HB2' HD23 ' A' ' 38' ' ' LEU . 9.7 pt-20 46.4 55.43 7.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.72 -18.63 65.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.419 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 1.025 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -93.45 21.27 6.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 107.994 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 1.025 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.4 OUTLIER -140.88 -50.77 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.404 HG23 ' OE1' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -70.88 -33.18 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER 56.45 111.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.984 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -91.01 -39.17 12.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER 71.73 -61.49 0.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.475 HG23 ' N ' ' A' ' 44' ' ' LYS . 5.5 t -166.69 -163.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.422 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.557 ' O ' HG23 ' A' ' 46' ' ' VAL . 31.8 mmtt -41.08 -75.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.407 ' CD1' HG22 ' A' ' 43' ' ' THR . 6.2 mt 40.66 30.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.337 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.557 HG23 ' O ' ' A' ' 44' ' ' LYS . 43.4 t -138.21 83.46 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 63.36 84.64 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 4.8 ptpt -104.11 140.92 37.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.463 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -48.14 164.28 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.962 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ASP . . . . . 0.463 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 8.9 t0 60.34 112.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.3 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 14.0 p-80 -151.85 79.11 1.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.59 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -74.02 93.11 2.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.53 89.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 19.6 m -92.92 53.1 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.237 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 43.5 84.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.1 pttt -109.73 60.08 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 63.1 m80 43.15 87.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.574 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -65.59 -26.26 67.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.352 179.93 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 7.2 mtt-85 -101.1 169.47 8.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 110.299 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 56.67 179.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.505 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 79.1 m-85 56.58 169.73 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 1.104 . . . . 0.0 111.015 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.413 ' O ' ' O ' ' A' ' 61' ' ' PHE . 0.2 OUTLIER 45.63 -170.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 -179.98 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.464 ' HB2' ' CG1' ' A' ' 65' ' ' ILE . 0.6 OUTLIER -38.8 -62.57 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.294 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.505 ' HB2' ' O ' ' A' ' 61' ' ' PHE . . . 53.87 19.55 1.99 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.539 ' O ' ' CD2' ' A' ' 66' ' ' HIS . 2.0 pt -103.36 -110.44 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.539 ' CD2' ' O ' ' A' ' 65' ' ' ILE . 24.9 p80 49.03 58.65 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.583 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' GLN . . . . . 0.4 ' O ' ' O ' ' A' ' 66' ' ' HIS . 0.9 OUTLIER 61.01 126.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.264 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 69.8 mt -80.34 60.87 3.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.579 1.175 . . . . 0.0 109.274 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 40.45 87.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.112 . . . . 0.0 110.33 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 6.3 m 39.65 82.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 110.028 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.473 ' O ' HG13 ' A' ' 71' ' ' VAL . 1.3 p -101.21 21.85 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.4 pttt -164.96 103.35 0.78 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -131.92 127.24 35.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 111.006 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -138.44 168.73 19.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -90.99 174.05 7.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.3 ptm85 -147.36 58.19 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.263 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 37.2 mttt -66.51 143.38 57.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.91 -37.78 84.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' ASN . . . . . 0.405 ' OD1' ' ND2' ' A' ' 83' ' ' ASN . 2.0 t-20 -82.03 53.39 2.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 80' ' ' ASP . . . . . 0.479 ' O ' ' CG ' ' A' ' 81' ' ' GLN . 5.1 t0 -75.15 92.29 2.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.479 ' CG ' ' O ' ' A' ' 80' ' ' ASP . 14.8 pt20 47.42 -172.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . 43.32 89.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 83' ' ' ASN . . . . . 0.405 ' ND2' ' OD1' ' A' ' 79' ' ' ASN . 3.1 m-80 -98.73 89.4 4.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 17.2 p -134.5 93.47 3.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 1.4 pp -112.52 -11.02 13.66 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.542 HG13 ' O ' ' A' ' 86' ' ' VAL . 12.1 p -174.57 58.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 176.56 65.56 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.47 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.8 OUTLIER -89.58 15.22 9.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 70.26 84.25 0.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 90' ' ' LYS . . . . . 0.637 ' C ' HG22 ' A' ' 91' ' ' THR . 0.0 OUTLIER -144.88 70.17 1.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.637 HG22 ' C ' ' A' ' 90' ' ' LYS . 0.0 OUTLIER 166.63 -29.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 110.37 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 1.8 mm100 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.277 179.997 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -159.46 167.18 29.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.593 HD13 ' N ' ' A' ' 4' ' ' GLU . 1.5 tm? -174.2 130.63 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 0.593 ' N ' HD13 ' A' ' 3' ' ' LEU . 13.9 pt-20 -166.97 164.01 16.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -155.27 177.48 11.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 2.6 t -147.35 135.18 21.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 110.38 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -139.4 172.93 12.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.06 127.59 10.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -140.56 14.03 2.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.03 -38.33 3.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 58.2 164.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.595 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.7 p -177.75 130.53 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -101.41 -160.66 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.578 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 17.6 t-20 -116.15 81.28 1.58 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.404 ' O ' ' N ' ' A' ' 17' ' ' MET . 4.1 m-85 -67.36 169.4 8.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 111.0 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -64.85 77.49 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.002 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.463 ' CG ' ' N ' ' A' ' 18' ' ' ASP . 15.6 ptm -61.47 -49.0 78.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 111.048 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.463 ' N ' ' CG ' ' A' ' 17' ' ' MET . 1.1 m-20 40.54 76.62 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 37.3 p -119.95 48.03 1.63 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 110.365 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -140.23 -50.31 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.289 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 11.5 mt 64.34 110.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 6.1 t -171.86 132.2 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.4 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.497 ' CD ' ' HA ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -78.43 -140.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.41 ' O ' ' C ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -111.97 173.14 6.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.566 HG22 ' O ' ' A' ' 25' ' ' VAL . 5.4 p 39.9 52.08 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.252 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 51.0 mmtt 62.11 124.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.286 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.497 ' HA ' ' CD ' ' A' ' 23' ' ' LYS . 18.6 p-10 -71.32 -41.21 70.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.316 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.23 -14.78 41.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -89.01 39.4 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.75 -21.15 64.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 7.8 m-20 -70.26 -36.68 74.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -81.99 -8.93 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.777 HD13 ' O ' ' A' ' 33' ' ' LEU . 3.0 tm? -61.19 -29.57 69.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -115.94 -25.77 7.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.299 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.493 ' O ' ' CG1' ' A' ' 39' ' ' ILE . 29.9 mt-10 61.36 23.18 13.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.272 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.682 ' O ' HG22 ' A' ' 36' ' ' THR . 5.2 m -89.04 30.38 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.363 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 1.003 ' C ' HD23 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -143.71 19.44 1.83 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 108.007 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 1.003 HD23 ' C ' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -141.24 -37.76 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.584 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.76 -33.17 3.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' TYR . . . . . 0.586 ' CE2' ' O ' ' A' ' 38' ' ' LEU . 0.4 OUTLIER 35.0 86.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.3 mppt? -43.15 -83.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 66.85 104.49 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.587 HG23 ' O ' ' A' ' 43' ' ' THR . 9.0 t -124.01 59.48 1.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.423 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -162.51 143.13 9.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.438 HD12 ' C ' ' A' ' 45' ' ' LEU . 2.6 pp -131.65 15.74 4.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 59.3 t 60.66 117.1 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.325 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.91 118.77 11.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -53.77 122.78 10.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.6 pp -58.22 -177.69 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 29.4 m-20 -172.37 120.78 0.42 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.333 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' HIS . . . . . 0.463 ' CD2' ' H ' ' A' ' 52' ' ' ALA . 8.5 p-80 -82.0 -74.2 0.35 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.62 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.463 ' H ' ' CD2' ' A' ' 51' ' ' HIS . . . -177.06 169.81 2.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.518 ' CG ' ' O ' ' A' ' 53' ' ' LYS . 0.1 OUTLIER -155.83 98.59 1.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 109.236 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 4.1 t -136.49 78.24 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.99 -167.7 2.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.289 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.73 178.91 5.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.162 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -175.83 53.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.575 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 10.7 pt20 -87.21 -179.32 6.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 110.333 179.928 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.55 125.54 18.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 9.9 mmtp -42.37 158.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 109.306 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 55.9 t80 -163.47 137.94 6.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 111.006 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -157.49 162.99 38.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.404 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 2.2 mt-30 -135.44 99.92 4.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 110.276 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.404 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.57 95.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.632 HG22 ' N ' ' A' ' 66' ' ' HIS . 2.7 mp -97.56 -109.21 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.632 ' N ' HG22 ' A' ' 65' ' ' ILE . 14.9 p-80 -134.19 48.69 2.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.586 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' GLN . . . . . 0.542 ' O ' ' NE2' ' A' ' 67' ' ' GLN . 0.9 OUTLIER -132.92 112.82 12.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.442 1.089 . . . . 0.0 110.312 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -162.83 69.95 0.25 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.143 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.64 157.18 10.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.325 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 70' ' ' SER . . . . . 0.434 ' O ' ' N ' ' A' ' 72' ' ' LYS . 57.9 m -94.41 96.83 9.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 110.021 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.421 ' H ' HG22 ' A' ' 71' ' ' VAL . 4.7 m -69.83 63.69 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 70' ' ' SER . 2.1 mtmp? -157.67 62.25 0.48 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 4.4 ptt? -126.26 139.06 53.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -166.2 173.27 10.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.148 . . . . 0.0 110.3 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -120.94 125.02 46.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.289 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 7.3 mtt180 -92.59 169.71 10.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -129.4 166.07 20.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -158.57 179.57 9.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 4.3 t30 43.86 52.73 6.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -103.14 96.66 6.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -151.59 171.56 17.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 110.289 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . 61.77 99.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 87.1 m-20 -100.4 -20.46 15.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.375 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 71.7 p -131.13 -131.4 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.425 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -127.01 -95.73 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.834 HG12 HD23 ' A' ' 88' ' ' LEU . 92.4 t -137.18 64.84 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.47 99.64 0.31 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.834 HD23 HG12 ' A' ' 86' ' ' VAL . 0.2 OUTLIER -145.32 18.49 1.55 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 69.65 64.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 50.56 -179.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.277 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.552 ' O ' HG23 ' A' ' 91' ' ' THR . 8.1 t -116.52 66.3 0.71 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.413 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.288 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.9 mtmt 53.67 -179.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.498 HD12 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER 62.11 141.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.305 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 0.52 ' O ' HG22 ' A' ' 6' ' ' THR . 1.1 pm0 -105.76 -24.63 12.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.349 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.498 ' N ' HD12 ' A' ' 3' ' ' LEU . 7.4 tt -46.76 114.26 0.8 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.553 ' O ' ' C ' ' A' ' 7' ' ' LYS . 12.4 t -174.53 136.55 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.39 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.553 ' C ' ' O ' ' A' ' 6' ' ' THR . 0.0 OUTLIER 28.61 77.9 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.69 -8.31 58.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.353 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 46.85 -132.4 1.19 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.57 38.14 0.93 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 55.9 m-70 -145.26 -173.75 4.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.61 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.647 HG23 ' N ' ' A' ' 13' ' ' HIS . 11.4 m -108.32 -142.33 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.647 ' N ' HG23 ' A' ' 12' ' ' VAL . 3.9 p80 -154.95 49.56 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.574 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ASN . . . . . 0.405 ' H ' HG23 ' A' ' 12' ' ' VAL . 1.2 m-80 48.07 81.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.438 ' CE2' ' HB3' ' A' ' 16' ' ' MET . 52.2 p90 -95.11 -40.51 9.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 110.974 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' MET . . . . . 0.438 ' HB3' ' CE2' ' A' ' 15' ' ' PHE . 0.0 OUTLIER -87.06 6.38 32.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 110.973 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.446 ' SD ' ' N ' ' A' ' 18' ' ' ASP . 0.0 OUTLIER -48.36 -48.88 36.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 111.006 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.446 ' N ' ' SD ' ' A' ' 17' ' ' MET . 0.9 OUTLIER -103.46 79.7 1.73 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.413 ' CG2' ' HA ' ' A' ' 16' ' ' MET . 13.6 p -127.04 -54.64 1.39 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.425 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.4 tt0 -159.92 50.0 0.3 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.6 pp -162.5 91.84 0.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 6.6 t -174.47 133.23 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.424 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.23 157.72 27.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.982 ' HD3' ' HB3' ' A' ' 30' ' ' ALA . 0.8 OUTLIER -65.48 -156.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.692 HG13 ' HB3' ' A' ' 28' ' ' ALA . 14.3 p -83.32 49.79 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 27' ' ' ASN . 12.0 tptm 75.99 45.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 26' ' ' LYS . 4.0 p-10 39.8 36.05 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.728 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -70.34 -6.4 34.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.728 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 86.25 45.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.982 ' HB3' ' HD3' ' A' ' 24' ' ' ARG . . . -51.54 100.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.837 ' OD1' HD22 ' A' ' 38' ' ' LEU . 1.2 m-80 52.87 20.08 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.721 HG12 ' O ' ' A' ' 32' ' ' VAL . 75.2 t 41.1 26.68 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.817 HD12 ' NH2' ' A' ' 24' ' ' ARG . 0.3 OUTLIER 68.01 -60.93 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.517 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -79.33 -28.34 42.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.312 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.843 ' HB2' HD13 ' A' ' 38' ' ' LEU . 12.6 pt-20 46.69 51.22 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.457 HG22 ' CD2' ' A' ' 37' ' ' TRP . 1.7 t -60.86 -19.44 60.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 110.352 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.923 ' C ' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.49 22.35 5.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.923 HD12 ' C ' ' A' ' 37' ' ' TRP . 1.1 mp -141.39 -50.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -68.31 -35.03 69.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' TYR . . . . . 0.433 ' O ' ' N ' ' A' ' 42' ' ' ASN . 23.6 m-85 51.21 70.71 0.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 61.07 -84.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ASN . . . . . 0.715 ' O ' HG22 ' A' ' 43' ' ' THR . 1.2 m-20 51.23 90.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 109.363 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.715 HG22 ' O ' ' A' ' 42' ' ' ASN . 15.0 t 49.74 -179.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 110.439 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.8 mttp -129.56 98.41 4.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.261 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -92.15 57.96 3.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 96.1 t -123.32 76.83 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.431 ' O ' ' N ' ' A' ' 49' ' ' ILE . 0.0 OUTLIER -97.51 56.27 1.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.273 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.75 67.74 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.26 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.431 ' N ' ' O ' ' A' ' 47' ' ' LYS . 2.9 pt -61.23 177.71 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 0.0 109.268 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 -170.88 -41.67 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' HIS . . . . . 0.439 ' O ' ' HB2' ' A' ' 52' ' ' ALA . 45.5 t-80 40.34 64.54 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.439 ' HB2' ' O ' ' A' ' 51' ' ' HIS . . . 178.83 174.93 0.64 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 4.0 mptt 77.03 111.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.314 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.91 HG12 ' HG2' ' A' ' 56' ' ' LYS . 54.9 t 66.35 102.63 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 4.6 mpt_? -67.07 76.01 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.292 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.91 ' HG2' HG12 ' A' ' 54' ' ' VAL . 10.3 mmmt -84.25 -177.21 6.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 23.3 t-80 66.23 14.63 9.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.6 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 9.8 mp0 52.05 100.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.243 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 15.7 ptm180 -159.01 52.66 0.4 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.74 53.83 1.17 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 24.5 p90 -171.9 159.87 5.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 0.0 110.974 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.597 HD11 ' HB3' ' A' ' 64' ' ' ALA . 0.4 OUTLIER -89.07 174.66 7.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.324 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.414 ' O ' ' CG ' ' A' ' 63' ' ' GLN . 2.3 tt0 -103.31 92.31 4.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.597 ' HB3' HD11 ' A' ' 62' ' ' LEU . . . -179.62 95.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -88.61 -11.01 10.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -104.45 40.44 1.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.584 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 59.94 169.96 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 38.8 mt -70.25 108.18 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.01 150.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.319 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 9.7 m 61.86 136.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.995 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 7.0 p -174.73 -39.62 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.48 81.34 1.66 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.35 -78.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 111.018 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -131.62 10.32 4.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 110.29 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.89 144.68 6.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 14.1 mtm180 61.5 129.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.335 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.434 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.3 OUTLIER -122.41 128.05 50.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.2 155.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -171.77 -40.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 41.95 87.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 57.85 160.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 110.317 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 82' ' ' ALA . . . . . 0.429 ' O ' ' ND2' ' A' ' 83' ' ' ASN . . . -109.92 -20.52 12.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' ASN . . . . . 0.429 ' ND2' ' O ' ' A' ' 82' ' ' ALA . 0.7 OUTLIER -163.78 123.49 2.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.835 HG23 HD23 ' A' ' 85' ' ' LEU . 0.6 OUTLIER -86.15 -38.6 17.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.393 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.835 HD23 HG23 ' A' ' 84' ' ' THR . 0.2 OUTLIER -128.66 -95.77 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 109.32 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.555 HG13 ' O ' ' A' ' 86' ' ' VAL . 9.4 p -159.18 79.3 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 59.36 89.26 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.77 15.88 8.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.312 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . 53.83 59.85 4.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.15 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 91' ' ' THR . 0.2 OUTLIER 45.75 -152.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.25 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.401 ' C ' ' O ' ' A' ' 90' ' ' LYS . 15.4 p 38.64 83.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 110.413 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.44 ' CG ' ' O ' ' A' ' 92' ' ' GLN . 1.1 pp0? . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.135 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.4 mtp180 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.04 166.32 11.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.277 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -155.98 81.9 1.01 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.44 139.34 52.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.337 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -164.99 137.09 4.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.458 HG23 ' O ' ' A' ' 6' ' ' THR . 10.1 t -107.29 112.58 25.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.375 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 2.7 ptmt -63.16 157.04 23.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.123 . . . . 0.0 109.297 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -87.81 90.04 8.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.517 ' O ' ' C ' ' A' ' 10' ' ' LYS . 1.7 mm-40 -66.75 88.0 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 110.295 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.517 ' C ' ' O ' ' A' ' 9' ' ' GLU . 6.9 mtpt 31.57 58.44 0.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -99.87 160.51 14.25 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.092 . . . . 0.0 109.595 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.547 HG21 ' CE ' ' A' ' 17' ' ' MET . 0.3 OUTLIER -125.65 6.76 4.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.271 -179.95 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.526 ' CG ' ' O ' ' A' ' 12' ' ' VAL . 27.6 p80 49.35 46.45 23.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.608 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 15.1 t30 46.79 90.73 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -109.0 171.54 7.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 111.022 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 2.7 ptt? -78.1 53.66 1.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 110.997 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.547 ' CE ' HG21 ' A' ' 12' ' ' VAL . 0.3 OUTLIER -90.01 -35.77 15.32 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 30.5 t0 -88.15 67.13 8.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 8.4 p -130.15 -48.31 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.417 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -120.41 57.09 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.294 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.57 ' O ' HD12 ' A' ' 21' ' ' LEU . 1.6 pp -167.6 109.63 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 1.5 m 38.17 90.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.396 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.495 ' CG ' ' HA ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -74.58 -130.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.415 ' C ' ' CG1' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -157.86 178.03 10.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.338 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.7 HG22 ' O ' ' A' ' 25' ' ' VAL . 0.5 OUTLIER 39.33 73.41 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 109.244 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.415 ' C ' ' CG ' ' A' ' 27' ' ' ASN . 7.9 mptt 68.27 -72.68 0.09 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.647 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -163.05 55.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.712 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 79.79 -2.8 2.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.712 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.25 35.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -47.87 101.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.587 ' HA ' HD21 ' A' ' 38' ' ' LEU . 16.1 m-20 53.63 20.68 2.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.697 HG11 ' HE1' ' A' ' 37' ' ' TRP . 2.8 m 44.96 23.63 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.439 ' N ' ' C ' ' A' ' 31' ' ' ASN . 1.8 mm? 69.76 -59.48 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.473 ' C ' ' CG ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER -61.7 -44.2 97.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.972 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.765 ' HA ' HD23 ' A' ' 38' ' ' LEU . 0.8 OUTLIER 62.9 65.17 0.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.345 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.419 HG23 ' HB3' ' A' ' 34' ' ' ARG . 7.3 p -92.68 -23.08 19.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.167 . . . . 0.0 110.383 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.697 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -93.03 -4.77 51.95 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.765 HD23 ' HA ' ' A' ' 35' ' ' GLU . 2.1 mm? -93.55 -26.5 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.7 pt -84.37 -26.83 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER 48.64 -173.36 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -135.93 -170.34 2.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 17.3 m-20 -145.77 93.13 2.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.482 HG22 ' H ' ' A' ' 44' ' ' LYS . 1.5 m 37.77 -155.32 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 110.423 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.482 ' H ' HG22 ' A' ' 43' ' ' THR . 52.7 mtmt -86.99 100.2 12.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 pp -103.54 60.06 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 109.26 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 68.8 t -128.8 -75.31 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.88 67.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.46 117.32 3.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.2 pp -54.14 176.39 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 18.3 m-20 -141.25 -47.32 0.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 17.2 p80 -176.09 -42.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 109.604 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 55.9 171.07 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 109.277 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER 60.36 102.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.524 HG12 ' N ' ' A' ' 55' ' ' ARG . 20.0 t -122.9 -121.93 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ARG . . . . . 0.524 ' N ' HG12 ' A' ' 54' ' ' VAL . 0.2 OUTLIER -145.18 67.17 1.23 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.302 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.55 63.89 1.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 4.4 m170 -104.11 63.66 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.598 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 53.09 173.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.294 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 19.3 mtm-85 50.97 83.72 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.48 16.72 2.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -153.98 67.44 0.74 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 110.979 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -140.74 155.83 46.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -133.92 135.49 43.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 110.271 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.22 14.16 8.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.624 HG22 ' N ' ' A' ' 66' ' ' HIS . 10.2 mt -102.91 -109.99 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.624 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.5 OUTLIER 62.58 63.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 109.597 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -141.05 52.98 1.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.35 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.446 ' H ' HD23 ' A' ' 68' ' ' LEU . 0.7 OUTLIER -86.86 -179.55 6.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.224 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 5.1 mtp180 58.29 161.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.264 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 14.9 m -163.3 87.99 0.57 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 0.0 109.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.418 ' O ' ' C ' ' A' ' 72' ' ' LYS . 53.4 t -39.59 -79.73 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.418 ' C ' ' O ' ' A' ' 71' ' ' VAL . 12.4 tttt 38.92 -140.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 109.236 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 6.7 mtm 38.66 83.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 111.009 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -96.94 107.65 20.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 3.9 mm100 -97.8 170.92 8.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 110.321 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 20.3 mtt85 57.43 173.78 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.271 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.446 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.6 OUTLIER 64.11 176.88 0.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.446 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.31 155.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 -179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -171.81 -40.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.276 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 59.5 99.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.269 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.13 -57.81 2.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.263 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -160.8 67.39 0.32 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 83' ' ' ASN . . . . . 0.406 ' O ' ' C ' ' A' ' 84' ' ' THR . 5.1 p30 -95.23 100.6 12.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.406 ' C ' ' O ' ' A' ' 83' ' ' ASN . 1.5 p 37.94 78.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.94 -10.78 59.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.795 HG22 ' N ' ' A' ' 87' ' ' ASP . 0.9 OUTLIER -141.21 -98.13 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.795 ' N ' HG22 ' A' ' 86' ' ' VAL . 25.3 t0 -158.9 171.63 19.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 87' ' ' ASP . 0.7 OUTLIER 37.74 31.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . 51.18 80.74 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER 67.06 129.36 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 1.16 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.604 ' O ' HG23 ' A' ' 91' ' ' THR . 11.8 t -102.04 57.75 0.82 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 110.362 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 5.1 pt20 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.314 -179.999 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.487 ' CG ' ' O ' ' A' ' 1' ' ' ARG . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 tmtm? -166.39 -67.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -95.07 58.71 2.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.257 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 178.55 77.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.329 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.408 ' C ' HG22 ' A' ' 6' ' ' THR . 12.8 tp -169.29 67.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.408 HG22 ' C ' ' A' ' 5' ' ' LEU . 1.3 t 39.94 68.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.368 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.21 126.25 26.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -95.27 126.86 40.87 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -140.47 13.69 2.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 10.5 ptpt -114.59 -36.36 4.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 74.6 -172.57 0.12 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 109.592 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.5 m -83.22 81.87 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.2 m-70 -101.73 -63.77 1.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.617 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ASN . . . . . 0.462 HD21 HD22 ' A' ' 21' ' ' LEU . 27.0 m-20 -171.4 86.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 31.5 t80 -86.03 -63.8 1.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' MET . . . . . 0.51 ' C ' ' CG ' ' A' ' 17' ' ' MET . 2.2 ptt? -114.89 52.2 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.51 ' CG ' ' C ' ' A' ' 16' ' ' MET . 0.1 OUTLIER 176.21 123.18 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 110.995 -179.952 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.9 p30 176.81 83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.356 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 74.5 p -117.17 -37.27 3.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 110.396 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -174.93 68.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 110.288 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.608 ' H ' HD23 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -73.67 64.65 0.93 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.935 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -139.58 115.36 10.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 110.42 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.4 159.26 43.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.571 1.169 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.461 ' O ' ' N ' ' A' ' 26' ' ' LYS . 0.1 OUTLIER -128.89 155.44 45.26 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.159 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.959 HG22 ' HB2' ' A' ' 28' ' ' ALA . 0.8 OUTLIER 38.03 31.46 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 -179.938 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.541 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.6 OUTLIER 71.06 60.64 0.18 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.7 ' OD1' ' HB2' ' A' ' 30' ' ' ALA . 2.8 t-20 85.33 -48.23 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.275 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.959 ' HB2' HG22 ' A' ' 25' ' ' VAL . . . 72.21 -57.86 0.61 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -176.52 74.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.7 ' HB2' ' OD1' ' A' ' 27' ' ' ASN . . . -39.98 -55.38 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LEU . 12.5 m-80 -171.7 34.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.817 HG22 ' O ' ' A' ' 32' ' ' VAL . 0.7 OUTLIER 41.79 27.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.31 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.522 ' O ' ' CB ' ' A' ' 34' ' ' ARG . 0.6 OUTLIER 34.88 64.95 0.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.522 ' CB ' ' O ' ' A' ' 33' ' ' LEU . 9.8 ttt180 156.8 -24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.266 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.652 ' CA ' HD23 ' A' ' 38' ' ' LEU . 8.6 mt-10 61.84 69.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 110.336 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.646 ' CG2' ' CE3' ' A' ' 37' ' ' TRP . 1.8 t -83.58 -24.06 31.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.646 ' CE3' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -88.07 -7.23 57.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 107.999 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.684 ' N ' HD22 ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.57 -24.47 17.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.334 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 30.7 pt -100.99 -46.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER 55.91 178.14 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.09 . . . . 0.0 110.998 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.2 mmmt 53.47 87.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 82.6 m-20 -143.02 93.92 2.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.339 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.5 t -39.0 -46.98 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 110.45 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.42 174.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.271 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.1 mt 41.85 70.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.525 HG13 ' O ' ' A' ' 46' ' ' VAL . 11.1 p -139.8 109.64 3.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 51.73 76.26 0.18 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.6 157.11 7.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.465 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -47.36 164.29 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 179.94 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ASP . . . . . 0.465 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -153.33 -46.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -152.65 -66.26 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.572 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -173.22 141.21 0.92 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.24 -76.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 8.2 p -144.85 18.49 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 59.46 85.9 0.1 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.9 mttt -75.47 91.18 2.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' HIS . . . . . 0.422 ' CG ' ' H ' ' A' ' 58' ' ' GLN . 2.7 t60 -122.7 -124.2 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 0.0 109.591 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.422 ' H ' ' CG ' ' A' ' 57' ' ' HIS . 10.9 pt20 -172.17 39.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 42.12 86.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.371 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 4.3 mmmm 48.14 90.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -43.3 121.53 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 110.977 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -101.03 173.7 6.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.557 ' CG ' ' O ' ' A' ' 63' ' ' GLN . 1.2 tt0 -96.77 69.36 2.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.142 . . . . 0.0 110.279 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.53 42.34 1.04 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.736 HD12 ' N ' ' A' ' 66' ' ' HIS . 2.6 pp -131.89 -53.61 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.736 ' N ' HD12 ' A' ' 65' ' ' ILE . 66.4 t-80 -69.37 84.92 0.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.624 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 -97.48 154.68 17.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.261 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.9 mt -72.92 171.86 11.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.94 162.27 33.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 64.68 144.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.933 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 14.4 t -92.94 61.31 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.325 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 61.47 112.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.247 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.3 ptm -161.62 54.82 0.26 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 0.0 110.956 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -150.09 171.04 17.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -46.79 172.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 48.9 mtt180 60.39 170.62 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.311 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 1.9 mttt 67.52 175.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -112.27 163.1 14.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -171.89 -39.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -77.6 170.13 17.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.102 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -138.63 119.56 14.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -114.75 -172.93 2.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.122 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 2.0 m120 61.09 150.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 109.35 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.703 ' C ' HD23 ' A' ' 85' ' ' LEU . 66.7 p -41.49 -42.17 2.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.703 HD23 ' C ' ' A' ' 84' ' ' THR . 0.4 OUTLIER 178.46 -36.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.57 HG12 ' O ' ' A' ' 85' ' ' LEU . 9.2 p 46.15 30.19 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.307 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.516 ' HB2' HD12 ' A' ' 85' ' ' LEU . 68.2 m-20 -62.21 -92.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.34 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.614 HD12 ' O ' ' A' ' 88' ' ' LEU . 1.2 pp 38.77 28.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.498 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . 51.61 88.65 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.37 59.57 0.59 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 59.6 p 45.54 25.7 0.26 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 110.437 -179.93 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.35 -179.948 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.8 ttp180 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.01 139.67 17.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 7.7 tt -149.61 126.1 10.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -122.86 -57.44 1.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.327 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -40.61 106.33 0.05 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 109.307 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 13.6 t -71.41 124.74 25.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 110.37 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLU . 0.0 OUTLIER -63.33 120.86 12.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 46.59 -95.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.274 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 7' ' ' LYS . 1.6 mm-40 75.17 10.88 3.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.432 1.083 . . . . 0.0 110.336 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.12 -44.39 2.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.509 ' O ' ' C ' ' A' ' 12' ' ' VAL . 0.1 OUTLIER 70.0 173.58 0.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.605 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.682 ' O ' HG23 ' A' ' 12' ' ' VAL . 18.5 m 32.13 87.26 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -68.07 -63.2 1.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.619 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 7.5 m120 -71.0 93.68 1.02 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.595 ' O ' ' CD2' ' A' ' 15' ' ' PHE . 44.4 p90 -98.59 108.35 21.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 8.6 mtt 40.94 82.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 11.7 mtt -52.12 -42.25 63.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.579 1.174 . . . . 0.0 110.977 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 40.6 89.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.55 1.156 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 15.1 t -171.02 -41.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 34.4 tt0 -59.62 -59.49 5.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 110.291 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 84.3 mt -132.2 77.58 1.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.427 ' O ' ' O ' ' A' ' 23' ' ' LYS . 51.1 p -60.97 -60.24 4.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.427 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.427 ' O ' ' O ' ' A' ' 22' ' ' THR . 11.6 tptm 56.89 161.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.1 mtp180 -150.29 142.13 23.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.095 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.693 HG22 ' O ' ' A' ' 25' ' ' VAL . 4.2 p 39.74 34.84 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.521 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER 44.56 43.1 6.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.709 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 39.9 t30 83.91 -47.8 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.709 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 85.22 -9.38 0.83 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . 65.19 34.08 8.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -45.8 101.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.523 ' O ' ' N ' ' A' ' 35' ' ' GLU . 3.7 m-80 50.78 23.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.781 HG22 ' O ' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 42.35 22.72 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.51 ' N ' ' C ' ' A' ' 31' ' ' ASN . 7.0 tt 66.5 -61.58 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.113 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.534 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.19 -15.85 61.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.26 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.724 ' CA ' HD23 ' A' ' 38' ' ' LEU . 0.1 OUTLIER 53.61 65.31 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.128 . . . . 0.0 110.297 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -79.34 -22.22 44.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.435 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.603 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -92.96 -4.93 51.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 108.003 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.724 HD23 ' CA ' ' A' ' 35' ' ' GLU . 2.0 mm? -93.59 -24.51 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.503 HD12 ' HD3' ' A' ' 41' ' ' LYS . 8.2 pt -86.95 -40.17 13.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 47.09 85.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 110.969 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.503 ' HD3' HD12 ' A' ' 39' ' ' ILE . 0.7 OUTLIER -116.58 110.37 18.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -142.64 -55.24 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.418 HG23 ' O ' ' A' ' 43' ' ' THR . 8.7 t -147.84 117.07 6.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.392 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.3 pttm -142.18 54.21 1.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.426 ' O ' HD12 ' A' ' 45' ' ' LEU . 1.0 OUTLIER -159.85 57.51 0.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 30.6 m -56.25 -41.78 71.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 57.47 164.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.2 85.99 6.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.9 pp -52.44 175.95 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -168.91 88.65 0.2 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 16.3 t-80 -110.56 -63.0 1.44 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.627 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.702 ' HB2' HH21 ' A' ' 55' ' ' ARG . . . -176.23 93.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.272 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -113.47 -87.2 0.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.254 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.461 ' CG1' ' HE2' ' A' ' 56' ' ' LYS . 19.3 t -113.62 66.76 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.278 -179.916 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ARG . . . . . 0.702 HH21 ' HB2' ' A' ' 52' ' ' ALA . 0.9 OUTLIER -92.29 53.86 2.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 110.321 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.461 ' HE2' ' CG1' ' A' ' 54' ' ' VAL . 20.5 mtmt -54.57 129.67 37.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -87.55 60.59 6.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.601 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 40.75 87.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.305 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -78.79 100.68 7.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.128 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.95 159.96 37.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 7.4 t80 57.45 158.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 111.034 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -163.53 179.3 7.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.156 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.688 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 4.9 pm0 -60.31 155.13 18.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.688 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 84.04 101.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.293 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.8 pt -103.02 -110.02 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -103.15 75.86 1.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 109.602 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 4.1 mm-40 46.82 -173.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.159 . . . . 0.0 110.292 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.25 169.39 5.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.0 152.05 23.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.303 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 6.6 m 55.5 166.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.012 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 9.1 p -143.44 17.43 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 11.6 mttt -87.17 56.07 3.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.4 mtt -58.64 174.53 0.32 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.995 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -98.09 108.25 20.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.282 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -141.73 175.95 9.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.9 mtt85 61.65 140.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.279 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.491 ' O ' ' N ' ' A' ' 79' ' ' ASN . 0.0 OUTLIER -171.12 -170.69 0.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.474 HD12 ' H ' ' A' ' 79' ' ' ASN . 0.1 OUTLIER 37.64 -96.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 79' ' ' ASN . . . . . 0.491 ' N ' ' O ' ' A' ' 77' ' ' LYS . 22.6 m-80 44.35 36.15 1.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -139.49 -54.43 0.56 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -91.65 73.91 5.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 110.27 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -89.97 -99.84 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 83' ' ' ASN . . . . . 0.409 ' O ' ' N ' ' A' ' 85' ' ' LEU . 38.2 m-80 -91.57 -20.47 21.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER 67.58 -66.01 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.437 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.409 ' N ' ' O ' ' A' ' 83' ' ' ASN . 0.0 OUTLIER -129.87 -95.56 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 87.5 t 64.33 83.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.629 ' O ' HD23 ' A' ' 88' ' ' LEU . 2.5 m-20 -145.63 -93.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.323 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.629 HD23 ' O ' ' A' ' 87' ' ' ASP . 0.3 OUTLIER 89.97 -21.4 0.13 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -80.68 -49.91 10.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 54.61 177.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.258 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 37.6 p 38.93 85.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.378 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 44.8 tt0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.42 1.075 . . . . 0.0 110.33 179.972 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.267 -0.271 . . . . 0.0 110.267 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 52.42 86.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.329 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.29 -75.41 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -67.08 81.14 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.279 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.447 ' C ' HG22 ' A' ' 6' ' ' THR . 0.7 OUTLIER -77.66 175.0 10.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.314 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.549 ' O ' ' C ' ' A' ' 7' ' ' LYS . 1.2 t 41.92 79.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.416 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.549 ' C ' ' O ' ' A' ' 6' ' ' THR . 2.1 mtpt 27.46 -137.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -150.13 -46.89 0.13 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.502 ' O ' ' C ' ' A' ' 10' ' ' LYS . 3.3 mt-10 43.57 67.07 0.7 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.502 ' C ' ' O ' ' A' ' 9' ' ' GLU . 3.4 mtpt 32.64 74.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.407 ' O ' ' O ' ' A' ' 9' ' ' GLU . 14.1 m80 72.85 175.61 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.128 . . . . 0.0 109.609 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -129.99 7.08 2.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.7 75.43 0.28 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 109.58 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 46.03 93.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 109.281 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -105.46 61.43 0.67 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 18.2 mtt 38.09 71.45 0.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 111.037 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.463 ' CG ' ' N ' ' A' ' 18' ' ' ASP . 9.7 ptt? -148.74 -48.96 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.133 . . . . 0.0 111.017 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.644 ' HA ' HD11 ' A' ' 21' ' ' LEU . 4.8 m-20 51.29 54.91 10.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -38.33 -74.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.411 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -163.84 63.11 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.16 . . . . 0.0 110.315 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.714 ' N ' HD13 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -100.87 -12.84 18.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 12.6 t -147.35 29.92 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.5 pttt -61.13 143.04 56.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -127.71 156.99 41.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.319 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.587 ' O ' HG12 ' A' ' 25' ' ' VAL . 47.8 t 40.27 34.06 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.606 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.5 OUTLIER 84.18 -42.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.745 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 3.7 t-20 91.23 110.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.745 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 88.41 -9.62 0.49 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -88.88 -45.97 9.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 58.77 -85.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.511 ' O ' HG22 ' A' ' 32' ' ' VAL . 77.8 m-20 -138.19 25.8 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.644 HG22 ' H ' ' A' ' 35' ' ' GLU . 3.2 m 43.41 27.34 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.441 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 52.61 21.37 1.82 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.486 ' HB2' HG23 ' A' ' 32' ' ' VAL . 1.6 ttt180 -144.82 -50.19 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 110.302 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.786 ' CG ' HD13 ' A' ' 38' ' ' LEU . 0.7 OUTLIER 71.61 46.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.8 m -87.94 27.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 110.448 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.717 ' H ' HD12 ' A' ' 38' ' ' LEU . 0.2 OUTLIER -143.71 19.02 1.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 107.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.829 HD12 ' N ' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.16 -35.74 0.46 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.447 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -97.75 -35.51 5.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 54.03 -176.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 6.5 mppt? -129.57 108.6 10.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.346 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 3.1 t30 -170.95 91.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 8.6 t 39.88 34.94 0.2 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.344 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LYS . . . . . 0.461 ' O ' ' CG ' ' A' ' 44' ' ' LYS . 0.6 OUTLIER -59.92 112.75 1.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.408 ' C ' HG12 ' A' ' 46' ' ' VAL . 1.1 mt 45.23 50.9 9.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.686 HG22 ' O ' ' A' ' 46' ' ' VAL . 4.6 p 40.57 32.98 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 68.76 168.44 0.28 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -52.61 149.82 5.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.1 pt -56.29 172.69 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -102.49 83.54 2.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 6.4 p80 -51.0 -43.69 60.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.587 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -176.96 108.76 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 47.23 87.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.088 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.523 HG13 ' HD2' ' A' ' 55' ' ' ARG . 1.4 p -115.17 23.68 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ARG . . . . . 0.523 ' HD2' HG13 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -159.26 87.94 0.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.253 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -80.16 56.08 2.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 25.8 m170 -123.02 -124.13 0.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.615 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -71.72 76.02 0.84 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 110.263 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 4.3 mtm180 175.53 99.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -151.54 177.32 10.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.594 ' O ' ' CD2' ' A' ' 61' ' ' PHE . 46.3 p90 -64.52 111.3 2.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 111.016 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -44.3 -33.52 1.63 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 109.333 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.694 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 0.0 OUTLIER -41.15 104.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.353 179.948 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.694 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 83.68 100.74 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 1.142 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.622 HG22 ' N ' ' A' ' 66' ' ' HIS . 12.6 mt -98.94 -109.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.622 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.1 OUTLIER -83.49 79.84 9.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 109.634 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 7.3 mm-40 47.77 -174.97 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.1 pp -157.14 167.06 31.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -41.36 150.15 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 64.7 92.99 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 110.027 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.611 HG12 ' O ' ' A' ' 71' ' ' VAL . 74.6 t -82.52 59.44 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt 66.22 137.26 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.295 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 9.4 ptp -44.05 148.61 0.4 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 34.1 mm-40 -121.88 169.61 10.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.296 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -47.37 168.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.421 ' O ' HD23 ' A' ' 78' ' ' LEU . 0.0 OUTLIER -72.85 159.38 33.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.305 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.19 173.69 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.421 HD23 ' O ' ' A' ' 76' ' ' ARG . 0.9 OUTLIER -178.98 -40.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -93.8 33.1 1.34 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.2 t70 64.91 176.33 0.2 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 70.62 122.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 82' ' ' ALA . . . . . 0.472 ' O ' ' ND2' ' A' ' 83' ' ' ASN . . . -176.26 105.41 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' ASN . . . . . 0.472 ' ND2' ' O ' ' A' ' 82' ' ' ALA . 1.2 p30 58.25 153.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 19.2 p -67.11 -70.26 0.26 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.407 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.486 ' O ' HG12 ' A' ' 86' ' ' VAL . 0.1 OUTLIER -125.86 -95.71 0.45 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.486 HG12 ' O ' ' A' ' 85' ' ' LEU . 7.4 p 43.71 37.39 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -105.01 60.91 0.69 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.547 HD12 ' N ' ' A' ' 89' ' ' ALA . 4.5 pp -68.18 -30.49 69.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.547 ' N ' HD12 ' A' ' 88' ' ' LEU . . . -170.14 -42.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 12.8 mttt 65.89 -86.4 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 2.3 t -159.7 59.28 0.38 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 110.403 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.317 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 tttp -143.11 -66.04 0.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.0 tp 48.68 94.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -121.49 -58.69 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 110.275 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.15 76.69 1.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 1.166 . . . . 0.0 109.313 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.663 ' O ' HG22 ' A' ' 6' ' ' THR . 1.0 OUTLIER -76.4 79.62 3.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 110.455 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.27 147.87 49.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -144.28 71.54 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.5 pt-20 -92.81 28.75 1.97 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.83 -42.85 2.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.2 m80 -68.4 165.6 18.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.634 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.2 m -125.4 101.02 7.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 13.3 p-80 -134.89 71.7 1.45 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.584 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 54.1 m-80 -91.7 -8.63 46.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.34 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 24.2 t80 61.04 56.99 2.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 111.031 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.2 ptt? 178.48 -35.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 111.044 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -39.37 -37.74 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.997 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -177.84 101.74 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.148 . . . . 0.0 109.274 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 6.3 t -80.95 -40.94 23.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.368 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' O ' ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER 176.05 72.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 110.283 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.89 ' O ' HD12 ' A' ' 21' ' ' LEU . 3.8 pp 35.59 87.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 0.0 109.34 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.594 HG22 ' HD2' ' A' ' 23' ' ' LYS . 3.8 m -70.11 -66.83 0.55 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 110.436 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.594 ' HD2' HG22 ' A' ' 22' ' ' THR . 0.0 OUTLIER -144.39 173.03 12.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 109.314 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 32.9 mtt180 -127.05 156.82 41.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.747 ' O ' HG12 ' A' ' 25' ' ' VAL . 70.6 t 49.57 39.15 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.564 ' N ' ' CD ' ' A' ' 26' ' ' LYS . 0.1 OUTLIER 55.83 27.93 11.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 9.8 t30 61.37 92.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.248 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.716 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -151.75 21.08 0.7 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.716 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 88.41 38.33 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -52.26 102.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.269 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.715 ' C ' HG13 ' A' ' 32' ' ' VAL . 38.2 m-20 61.61 14.97 6.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.715 HG13 ' C ' ' A' ' 31' ' ' ASN . 1.4 m 62.86 12.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.416 ' CB ' ' O ' ' A' ' 32' ' ' VAL . 10.1 tp 82.19 -50.05 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.7 ttm105 -63.72 -52.82 58.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.733 ' HB3' HD23 ' A' ' 38' ' ' LEU . 0.3 OUTLIER 74.28 37.8 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.402 ' O ' ' CE3' ' A' ' 37' ' ' TRP . 13.3 m -89.14 37.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.38 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.559 ' C ' HD13 ' A' ' 38' ' ' LEU . 1.7 m95 -142.59 -17.85 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.733 HD23 ' HB3' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -93.86 -20.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.5 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 26.1 pt -103.59 -48.61 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' TYR . . . . . 0.517 ' O ' ' CD2' ' A' ' 40' ' ' TYR . 16.7 p90 35.07 91.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -99.49 -64.79 1.01 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 67.4 m-20 55.98 98.73 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.0 t -135.19 -45.61 0.7 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.123 . . . . 0.0 110.407 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.4 pttp -58.4 154.15 14.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.8 mt 42.45 67.78 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 10.7 p -101.18 -30.27 3.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' ILE . 15.3 mmtm 64.66 46.89 3.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.93 89.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 47' ' ' LYS . 1.1 pt -59.9 -176.64 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ASP . . . . . 0.456 ' O ' ' CB ' ' A' ' 51' ' ' HIS . 2.0 t0 -84.54 -37.32 21.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 109.277 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' HIS . . . . . 0.508 ' CG ' ' N ' ' A' ' 52' ' ' ALA . 9.0 t60 166.3 -85.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.611 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.508 ' N ' ' CG ' ' A' ' 51' ' ' HIS . . . -165.89 176.36 7.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 62.85 93.82 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 3.4 p -172.46 97.91 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -130.06 -150.2 0.42 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.261 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -91.79 -177.75 4.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -162.58 60.67 0.21 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.568 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 7.4 mt-30 -93.36 69.43 4.27 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.496 1.123 . . . . 0.0 110.305 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.29 90.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 110.252 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.89 -174.38 1.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 4.9 m-85 47.63 98.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 3.5 pp -92.37 -32.87 14.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.574 1.171 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.41 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 0.0 OUTLIER -49.71 170.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.298 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.41 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.61 95.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.673 HG22 ' O ' ' A' ' 65' ' ' ILE . 1.9 mt 53.54 91.36 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -131.68 68.23 1.5 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.465 1.103 . . . . 0.0 109.581 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 59.1 mt-30 -152.47 175.11 13.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.347 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.2 mt 64.73 168.17 0.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -42.47 160.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.252 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 2.3 m -95.98 173.26 7.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.016 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 5.0 m -67.27 -10.5 12.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -144.27 139.35 28.56 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 3.0 ptt? -103.42 166.31 10.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' GLU . . . . . 0.442 ' O ' ' C ' ' A' ' 75' ' ' GLN . 2.4 mp0 -119.68 -179.55 3.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 75' ' ' GLN . . . . . 0.442 ' C ' ' O ' ' A' ' 74' ' ' GLU . 3.4 tt0 35.34 -146.58 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.148 . . . . 0.0 110.293 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 7.8 mtm-85 -147.47 147.19 29.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 14.4 pttp -93.69 -29.02 15.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -112.24 163.11 14.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 79' ' ' ASN . . . . . 0.456 ' O ' ' CB ' ' A' ' 80' ' ' ASP . 28.0 t30 -171.86 -39.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.27 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 80' ' ' ASP . . . . . 0.456 ' CB ' ' O ' ' A' ' 79' ' ' ASN . 4.2 t0 78.8 -59.7 0.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 66.31 60.5 0.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.148 . . . . 0.0 110.335 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -61.32 -100.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 46.7 t30 69.52 146.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 42.5 p 39.01 58.06 1.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 110.365 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 1.3 pp -95.64 -11.04 27.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 87.7 t 62.2 80.68 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.085 . . . . 0.0 109.298 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -73.19 82.45 1.32 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -65.38 -26.15 67.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -51.13 -60.31 3.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 23.7 tttp -75.78 104.23 6.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.535 ' O ' HG23 ' A' ' 91' ' ' THR . 6.3 t -91.55 66.71 5.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.448 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.31 -179.972 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.31 -0.256 . . . . 0.0 110.31 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.69 136.92 57.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -137.9 124.7 21.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 8.0 mp0 -152.42 148.33 27.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.417 ' HG ' ' N ' ' A' ' 6' ' ' THR . 0.2 OUTLIER -160.7 144.57 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.263 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.417 ' N ' ' HG ' ' A' ' 5' ' ' LEU . 10.3 t -82.32 154.52 25.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.391 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.21 -43.12 99.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 60.44 108.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.517 ' O ' ' C ' ' A' ' 10' ' ' LYS . 2.1 tt0 -76.14 79.76 2.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.093 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.517 ' C ' ' O ' ' A' ' 9' ' ' GLU . 11.5 mtpt 31.32 42.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.435 ' N ' ' O ' ' A' ' 9' ' ' GLU . 23.0 m-70 47.8 -173.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.548 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.41 ' O ' ' CB ' ' A' ' 13' ' ' HIS . 86.9 t 64.88 -85.2 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.352 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.434 ' NE2' ' OE1' ' A' ' 9' ' ' GLU . 0.3 OUTLIER 81.03 150.65 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.117 . . . . 0.0 109.624 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 58.5 m-80 -41.96 104.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -121.71 -52.6 2.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.99 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 3.7 mtm -78.19 58.43 2.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.024 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -54.52 -45.45 73.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.977 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 45.29 92.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.259 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 24.5 p -125.08 -51.75 1.66 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.399 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.1 pt20 -117.09 -46.88 2.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.8 mt -89.67 71.01 7.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.273 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 2.3 t -112.6 -30.34 7.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.437 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.34 -161.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.31 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.412 ' C ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -132.28 157.37 44.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.283 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.551 HG22 ' HB2' ' A' ' 28' ' ' ALA . 13.1 p 42.4 48.02 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.518 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER 39.5 33.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.277 179.954 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.518 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 5.0 t-20 84.27 -49.02 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.128 . . . . 0.0 109.278 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.551 ' HB2' HG22 ' A' ' 25' ' ' VAL . . . 70.45 -59.09 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.443 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -178.04 77.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -37.35 -63.08 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.512 ' O ' ' N ' ' A' ' 33' ' ' LEU . 11.7 m-80 -160.51 26.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.654 HG22 ' O ' ' A' ' 32' ' ' VAL . 5.0 p 40.86 24.37 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.512 ' N ' ' O ' ' A' ' 31' ' ' ASN . 4.8 tt 63.47 -63.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.604 ' N ' ' O ' ' A' ' 32' ' ' VAL . 2.9 ptp180 -73.64 -9.56 58.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.269 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.544 ' N ' HG13 ' A' ' 32' ' ' VAL . 8.9 pt-20 41.62 67.22 0.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 110.317 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.459 HG22 ' CE3' ' A' ' 37' ' ' TRP . 0.9 OUTLIER -78.36 -14.03 59.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.432 1.083 . . . . 0.0 110.395 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.597 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -90.14 -9.22 49.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 108.032 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.667 ' N ' HD22 ' A' ' 38' ' ' LEU . 0.4 OUTLIER -93.86 -38.78 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.6 pt -84.09 -41.69 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER 56.64 161.12 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -77.19 100.34 5.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -152.0 87.78 1.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 32.1 p -147.72 -60.48 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.391 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.12 107.03 16.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 16.2 mt -81.71 57.68 3.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 87.8 t -135.99 90.5 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.47 15.0 2.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.6 143.98 53.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.328 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.462 ' N ' HD13 ' A' ' 49' ' ' ILE . 0.1 OUTLIER -60.46 -165.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -170.29 -42.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 2.6 t60 50.21 77.99 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.556 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.5 154.6 38.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.514 ' CG ' ' O ' ' A' ' 53' ' ' LYS . 1.0 OUTLIER -156.13 98.48 1.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 12.1 t -125.42 74.06 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.58 119.57 3.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.331 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.1 pttm -109.32 167.05 10.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -149.2 75.04 1.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.547 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 15.1 pt20 -162.97 144.39 9.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 -124.74 140.66 52.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.339 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.84 105.8 0.72 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 6.4 p90 -136.47 134.95 38.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 111.005 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -138.11 166.73 23.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.407 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 3.6 mm-40 -129.65 103.52 6.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.313 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.407 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.6 95.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.622 HG22 ' N ' ' A' ' 66' ' ' HIS . 11.1 mt -102.22 -109.95 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.622 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.2 OUTLIER -131.79 50.67 2.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.617 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 67' ' ' GLN . . . . . 0.411 ' CG ' ' O ' ' A' ' 67' ' ' GLN . 0.0 OUTLIER -72.73 60.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.15 . . . . 0.0 110.315 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 13.2 mt -63.67 174.34 1.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.284 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.436 ' HB2' ' NH1' ' A' ' 69' ' ' ARG . 1.4 mtm105 -110.02 163.87 13.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.298 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 70' ' ' SER . . . . . 0.416 ' O ' ' N ' ' A' ' 72' ' ' LYS . 0.1 OUTLIER -142.4 81.37 1.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.991 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 19.4 m -70.12 61.81 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 74' ' ' GLU . 15.0 mmtt 42.56 39.41 1.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.167 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 35.9 mtp 66.61 -68.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 74' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 72' ' ' LYS . 1.4 tt0 39.46 78.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.336 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -135.96 66.31 1.5 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 110.318 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 14.8 mtp85 39.05 90.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.278 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.4 176.05 4.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.72 163.11 14.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -171.88 -39.6 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.68 89.61 0.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -169.85 112.39 0.47 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -173.78 176.96 2.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.299 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -168.72 156.86 8.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.123 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.831 HG22 ' HG ' ' A' ' 85' ' ' LEU . 36.8 m -41.15 -80.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 110.401 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.885 HD12 HG12 ' A' ' 86' ' ' VAL . 0.4 OUTLIER -162.39 -43.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.328 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.885 HG12 HD12 ' A' ' 85' ' ' LEU . 8.1 p -175.4 58.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 18.3 t0 -132.6 62.13 1.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.66 -25.45 64.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -54.84 -61.65 2.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.453 1.096 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 77.2 178.76 0.15 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.34 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.6 p -73.94 60.53 0.75 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.575 1.172 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 60.63 150.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -176.14 127.42 0.21 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -177.7 151.35 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.31 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -178.61 123.84 0.1 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -143.78 81.07 1.68 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.4 ptmt -63.08 -176.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.01 90.93 0.46 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.504 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -65.17 85.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 110.264 -179.942 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.504 ' C ' ' O ' ' A' ' 9' ' ' GLU . 8.6 mtpt 31.54 61.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 3.9 p-80 -68.04 118.84 11.74 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 109.567 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.422 HG12 ' O ' ' A' ' 10' ' ' LYS . 3.5 p -177.83 130.0 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 8.3 m-70 -155.41 -170.25 3.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.571 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -56.91 99.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 23.2 m-85 -78.58 174.02 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 111.032 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' MET . . . . . 0.449 ' SD ' HG22 ' A' ' 19' ' ' THR . 1.3 ptt? -81.64 51.72 1.74 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 111.025 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.1 mmt -49.74 -39.17 36.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 111.006 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -114.54 77.23 1.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.449 HG22 ' SD ' ' A' ' 16' ' ' MET . 45.3 p -55.74 -57.67 11.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 110.4 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 15.1 tt0 -176.78 75.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.31 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.579 ' H ' HD23 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -75.04 58.56 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 1.4 m 38.16 90.31 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 110.408 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.37 -161.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.28 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 38.3 mtt180 -133.5 159.87 39.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.327 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.583 ' O ' HG12 ' A' ' 25' ' ' VAL . 64.4 t 40.48 46.7 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.954 ' HG3' HD13 ' A' ' 33' ' ' LEU . 0.2 OUTLIER 42.28 52.42 4.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.605 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 55.8 t30 57.89 44.75 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.25 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.672 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 77.6 -3.0 2.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.672 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 84.4 40.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.258 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.11 101.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.487 ' O ' ' N ' ' A' ' 35' ' ' GLU . 6.1 m-80 62.14 13.47 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.426 1.079 . . . . 0.0 109.273 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.619 ' CG1' ' O ' ' A' ' 32' ' ' VAL . 1.1 t 65.2 8.91 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.954 HD13 ' HG3' ' A' ' 26' ' ' LYS . 0.1 OUTLIER 64.37 11.91 6.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -154.3 -40.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.933 ' HB3' HD23 ' A' ' 38' ' ' LEU . 0.0 OUTLIER 82.46 81.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.28 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.516 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 3.5 t -96.0 -15.54 22.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.401 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.608 ' HA ' ' CE1' ' A' ' 40' ' ' TYR . 0.4 OUTLIER -92.93 -14.51 27.46 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.933 HD23 ' HB3' ' A' ' 35' ' ' GLU . 1.7 mm? -94.16 -41.94 9.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.516 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 2.1 pp -68.02 -50.48 58.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' TYR . . . . . 0.63 ' CD1' ' C ' ' A' ' 40' ' ' TYR . 0.0 OUTLIER -74.08 -173.55 1.65 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.511 ' N ' ' CG ' ' A' ' 40' ' ' TYR . 0.0 OUTLIER 179.32 172.35 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 179.965 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 8.9 m120 -157.68 -59.55 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 8.8 t -64.89 134.09 53.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 0.0 110.43 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.66 111.3 23.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.092 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 72.7 mt -78.66 56.48 1.85 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 18.3 t -145.17 79.04 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.418 1.074 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 6.1 mttp -68.83 90.23 0.42 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.428 1.08 . . . . 0.0 109.299 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.44 73.33 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.506 HD13 ' HA ' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -45.41 164.05 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ASP . . . . . 0.469 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.2 OUTLIER -172.0 95.03 0.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.282 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -109.21 -60.87 1.7 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.601 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -167.51 128.94 1.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 23.4 mmtt -88.0 -53.91 4.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.278 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.781 HG22 ' N ' ' A' ' 55' ' ' ARG . 1.8 p -134.23 -105.19 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.335 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ARG . . . . . 0.781 ' N ' HG22 ' A' ' 54' ' ' VAL . 4.5 mmm180 58.58 87.82 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.13 145.39 46.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 5.1 t-160 -120.02 75.75 1.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.598 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.5 170.05 11.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.3 144.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.22 179.66 8.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.33 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 80.4 m-85 -97.99 149.1 22.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 111.007 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -139.96 175.74 9.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.403 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 18.0 mp0 -58.23 171.57 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.58 95.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.34 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.669 HG22 ' O ' ' A' ' 65' ' ' ILE . 2.7 mt 55.9 92.82 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -130.77 75.13 1.64 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.597 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -146.65 149.48 33.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 110.303 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -161.76 132.05 4.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 178.12 150.42 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.308 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 3.3 m -165.55 168.19 16.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.991 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 11.2 p -111.43 -10.4 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 51.99 72.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 67.7 mtm 52.12 173.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 111.042 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -103.27 120.06 40.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.322 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -49.36 154.79 0.82 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.7 ptt180 -165.52 128.25 2.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.45 ' O ' ' O ' ' A' ' 78' ' ' LEU . 0.0 OUTLIER -173.55 178.4 2.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.251 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.45 ' O ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER 45.36 -171.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.098 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 3.5 t30 42.04 54.3 4.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 80.2 m-20 -154.09 152.4 30.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 62.02 169.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -148.68 176.99 9.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 15.5 p-10 -142.4 94.75 2.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.318 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 31.0 p -112.19 61.59 0.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.412 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -125.22 3.12 7.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 31.4 t -115.32 55.49 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.314 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.542 ' OD2' HG22 ' A' ' 91' ' ' THR . 0.5 OUTLIER 60.01 77.35 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.77 -26.29 65.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -175.26 86.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 90' ' ' LYS . . . . . 0.429 ' O ' ' HB ' ' A' ' 91' ' ' THR . 31.9 mmtm 55.29 -171.79 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 109.25 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.542 HG22 ' OD2' ' A' ' 87' ' ' ASP . 0.2 OUTLIER 176.41 -34.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.381 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.338 -0.245 . . . . 0.0 110.338 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -154.76 151.18 28.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 3' ' ' LEU . 2.7 mm? -112.52 142.76 44.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.7 mp0 -144.13 170.42 15.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.9 mp -47.15 -66.28 0.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.322 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.545 ' O ' ' C ' ' A' ' 7' ' ' LYS . 77.6 p 44.26 -166.67 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 110.417 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.545 ' C ' ' O ' ' A' ' 6' ' ' THR . 7.4 mtmt 28.69 86.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -95.38 69.94 3.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -91.11 27.0 1.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.291 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -116.02 -43.96 2.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 8.3 m170 55.16 172.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.628 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 14' ' ' ASN . 0.3 OUTLIER -129.31 6.78 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 54.8 m170 65.61 -75.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.646 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ASN . . . . . 0.432 ' N ' ' O ' ' A' ' 12' ' ' VAL . 7.8 t-20 -177.12 91.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 15.6 m-85 -158.03 92.22 1.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.122 . . . . 0.0 110.951 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 9.3 ptp 177.97 -35.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 111.024 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -91.03 -46.61 8.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.975 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 168.64 113.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.304 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -53.93 -37.96 64.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 110.385 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.43 ' C ' ' N ' ' A' ' 22' ' ' THR . 1.2 tt0 -177.05 37.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.688 ' O ' HD12 ' A' ' 21' ' ' LEU . 4.0 pp 40.39 30.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 109.328 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.43 ' N ' ' C ' ' A' ' 20' ' ' GLN . 3.2 m -79.86 86.38 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.454 1.097 . . . . 0.0 110.43 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.38 -175.44 4.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.567 ' HD2' ' HB3' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -91.35 -162.57 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.322 179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.79 HG13 ' HB3' ' A' ' 28' ' ' ALA . 7.2 p -85.79 47.71 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.471 ' CB ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 85.15 51.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 26' ' ' LYS . 35.6 t30 39.64 30.53 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.79 ' HB3' HG13 ' A' ' 25' ' ' VAL . . . -73.12 -10.44 59.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.324 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.567 ' HB3' ' HD2' ' A' ' 24' ' ' ARG . . . -148.93 -51.3 0.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.555 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.37 18.15 4.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.552 1.158 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.555 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 86.28 8.52 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.68 HG12 ' O ' ' A' ' 32' ' ' VAL . 98.5 t 39.46 30.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 69.62 -57.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.409 ' N ' HD23 ' A' ' 33' ' ' LEU . 5.3 ttm180 -82.33 -45.24 15.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 -179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.843 ' CD ' HD23 ' A' ' 38' ' ' LEU . 0.2 OUTLIER 70.82 40.09 1.0 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.26 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.5 m -87.39 41.08 0.96 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 110.366 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 1.106 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.6 OUTLIER -142.85 10.44 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 107.986 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 1.106 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -140.52 -39.69 0.43 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.449 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.5 pt -94.27 -16.51 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -57.18 -172.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 111.033 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.15 124.45 24.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 12.7 t-20 -102.61 -58.52 1.86 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 14.9 t -39.31 146.12 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.391 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 64.62 106.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.692 ' O ' HD12 ' A' ' 45' ' ' LEU . 1.8 pp -146.11 61.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.919 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.534 HG13 ' O ' ' A' ' 46' ' ' VAL . 11.7 p -138.7 109.04 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.6 152.99 20.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.272 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.37 116.96 3.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.5 pt -55.27 178.06 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.285 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -153.5 -85.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' HIS . . . . . 0.416 ' O ' ' HB2' ' A' ' 52' ' ' ALA . 0.9 OUTLIER 70.7 84.73 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.617 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.416 ' HB2' ' O ' ' A' ' 51' ' ' HIS . . . 179.99 143.26 0.17 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.6 -37.41 5.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.574 1.171 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 4.1 p -152.08 23.19 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.33 128.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.135 . . . . 0.0 110.318 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.99 156.26 26.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 13.0 p80 -179.0 85.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 109.614 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 21.7 mt-30 -92.75 171.79 8.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.323 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 1.1 ptp85 -134.82 169.78 16.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.294 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.528 ' O ' ' CG ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -147.98 178.35 8.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.528 ' CG ' ' O ' ' A' ' 60' ' ' LYS . 43.0 m-85 -167.33 108.11 0.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 63' ' ' GLN . 0.9 OUTLIER -122.78 176.9 5.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.449 ' C ' ' O ' ' A' ' 62' ' ' LEU . 5.8 mt-30 34.81 86.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.57 95.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.504 HG22 ' N ' ' A' ' 66' ' ' HIS . 5.3 mm -132.0 -100.91 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.504 ' N ' HG22 ' A' ' 65' ' ' ILE . 4.9 m170 -131.52 51.87 2.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.606 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 40.47 88.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 110.288 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 27.1 mt -75.75 131.76 40.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 11.3 ptt180 179.03 150.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 88.4 p -95.52 170.03 9.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.0 109.96 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 9.3 p -103.05 15.81 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 47.82 88.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -94.69 136.03 35.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 111.031 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -162.02 126.54 3.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -51.47 171.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.309 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.8 120.12 7.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.368 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -121.87 141.94 50.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.323 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 177.63 -37.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.584 1.178 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -79.08 55.77 1.87 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 10.7 t70 -139.38 -56.72 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.0 mt-30 -99.51 108.6 21.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.291 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -174.18 54.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 22.0 t-20 -101.3 104.51 15.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 3.4 t -173.46 114.25 0.23 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.558 1.161 . . . . 0.0 110.434 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 86' ' ' VAL . 1.1 pt? -175.83 -39.34 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.571 HG22 ' O ' ' A' ' 86' ' ' VAL . 5.5 p 40.24 53.38 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 87' ' ' ASP . 15.9 p-10 177.76 106.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.645 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.7 OUTLIER -89.45 12.67 15.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.645 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 80.41 57.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 1.1 tptt -168.85 106.04 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.133 . . . . 0.0 109.3 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 63.9 p -133.94 87.27 2.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.406 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.157 . . . . 0.0 110.292 -179.996 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.74 112.41 3.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.284 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 68.46 139.33 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -75.69 155.84 35.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.285 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -47.37 131.05 13.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 65.1 p -46.23 118.58 1.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.432 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.19 114.49 3.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -164.97 -77.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 67.5 9.57 7.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.322 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.63 -43.3 2.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.6 m80 56.17 61.61 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 109.623 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 39.5 t 66.16 130.98 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.322 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -88.17 -63.61 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.622 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 16.5 p-10 174.94 95.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 37.4 m-85 -113.41 -52.84 2.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.981 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' MET . . . . . 0.492 ' C ' ' CG ' ' A' ' 17' ' ' MET . 1.4 mtt -84.06 -53.44 5.54 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.562 1.164 . . . . 0.0 111.002 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.492 ' CG ' ' C ' ' A' ' 16' ' ' MET . 0.1 OUTLIER 66.16 122.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.985 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 43.37 87.51 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 67.4 p -89.88 65.75 6.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.381 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.487 ' HB3' HD23 ' A' ' 21' ' ' LEU . 1.3 mt-30 -174.98 -47.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.487 HD23 ' HB3' ' A' ' 20' ' ' GLN . 0.6 OUTLIER -148.75 101.52 3.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.451 ' O ' ' O ' ' A' ' 23' ' ' LYS . 8.8 t -113.53 28.22 8.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.457 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.673 ' HG2' ' HB3' ' A' ' 28' ' ' ALA . 3.5 tptt -60.01 -142.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.519 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.2 OUTLIER -170.76 -142.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.687 HG13 ' HA ' ' A' ' 28' ' ' ALA . 7.2 p 32.8 39.32 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.283 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.551 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 10.0 tptt 66.33 57.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.709 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 2.9 t-20 86.51 -45.82 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.709 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 87.45 -24.0 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.263 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.782 ' HB1' ' HE1' ' A' ' 37' ' ' TRP . . . -88.95 -50.27 6.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.03 17.33 3.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.489 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 3.0 t-20 80.82 18.25 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.779 HG12 ' O ' ' A' ' 32' ' ' VAL . 37.2 t 43.14 27.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.431 ' N ' ' C ' ' A' ' 31' ' ' ASN . 6.0 tp 38.07 31.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.56 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 17.4 ttm-85 -174.83 -33.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.926 ' HB3' HD23 ' A' ' 38' ' ' LEU . 1.5 mt-10 90.38 85.01 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.538 ' HB ' HG21 ' A' ' 32' ' ' VAL . 1.2 m -95.86 -22.51 17.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.448 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.782 ' HE1' ' HB1' ' A' ' 29' ' ' ALA . 0.2 OUTLIER -86.33 -12.74 48.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.006 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.926 HD23 ' HB3' ' A' ' 35' ' ' GLU . 2.5 mm? -93.64 -34.95 13.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.476 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.5 pp -82.3 -37.36 14.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' TYR . . . . . 0.415 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.9 OUTLIER 53.49 177.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.49 ' CD ' ' N ' ' A' ' 42' ' ' ASN . 0.0 OUTLIER -63.95 -41.79 97.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ASN . . . . . 0.49 ' N ' ' CD ' ' A' ' 41' ' ' LYS . 43.5 t30 57.97 106.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.439 ' OG1' ' NZ ' ' A' ' 41' ' ' LYS . 39.2 m -41.85 104.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 110.45 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.3 pttt -56.19 113.97 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.292 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -105.59 56.88 0.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 1.094 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.442 HG13 ' O ' ' A' ' 46' ' ' VAL . 7.5 p -135.6 71.1 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.148 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt 66.14 43.59 2.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 15.1 ptmt -55.05 -176.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.2 pp -57.54 179.48 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 34.6 t70 62.08 123.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -108.77 -41.89 4.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.583 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 60.81 150.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 73.74 -59.07 0.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.117 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 39.6 t 42.52 63.05 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -140.84 81.0 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.15 63.7 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 178.51 108.37 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.594 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 26.0 pt20 -147.18 172.93 13.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.369 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 15.9 mtm-85 65.55 68.76 0.47 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.464 ' O ' ' CG ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -91.49 137.71 32.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.513 ' O ' HD23 ' A' ' 62' ' ' LEU . 83.8 m-85 -160.05 91.63 0.96 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 110.957 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.513 HD23 ' O ' ' A' ' 61' ' ' PHE . 0.4 OUTLIER 171.01 -53.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.326 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.567 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 1.1 pt20 33.92 -150.19 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.152 . . . . 0.0 110.353 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.567 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 75.4 97.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.251 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.484 HD13 ' H ' ' A' ' 65' ' ' ILE . 0.2 OUTLIER -68.36 -21.21 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -104.29 70.66 0.98 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.574 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.81 57.1 2.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.359 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.402 ' O ' ' CG ' ' A' ' 69' ' ' ARG . 5.5 mt 53.23 177.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.402 ' CG ' ' O ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -179.57 81.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 110.307 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -171.68 127.08 0.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.96 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 48.4 t -92.17 60.56 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER 41.5 67.47 0.55 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.313 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.8 mtp -98.73 -40.59 8.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 61.41 126.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -86.03 114.06 22.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.135 . . . . 0.0 110.319 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 13.5 mtm180 58.64 113.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.277 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.14 -80.82 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -146.79 -179.35 6.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 13.6 m120 40.95 40.33 1.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 109.254 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -138.85 114.5 9.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.28 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 18.6 pt20 -142.33 -46.16 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 110.316 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -120.66 51.34 1.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.348 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 67.71 -80.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.515 1.135 . . . . 0.0 109.291 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 39.9 p 41.11 63.34 1.23 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 110.402 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.804 ' CD1' HG23 ' A' ' 86' ' ' VAL . 0.4 OUTLIER -176.38 -38.07 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.804 HG23 ' CD1' ' A' ' 85' ' ' LEU . 41.3 t -118.16 59.01 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 8.5 p-10 179.87 -36.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.523 HD23 ' N ' ' A' ' 85' ' ' LEU . 0.3 OUTLIER -77.09 2.59 14.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -79.04 -52.72 7.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 1.1 mmmt 67.97 -171.55 0.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.259 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 14.7 t -66.62 -10.35 44.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.397 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 46.0 mt-30 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.304 -179.976 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.4 mmm-85 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.711 ' O ' HD22 ' A' ' 3' ' ' LEU . 5.8 mmtt 67.14 154.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.711 HD22 ' O ' ' A' ' 2' ' ' LYS . 1.9 mm? -132.82 164.04 27.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -136.85 147.15 46.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.258 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 178.68 121.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 5.0 t -172.32 117.1 0.35 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.414 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.0 ptmt -63.19 130.3 43.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -178.17 95.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.519 ' O ' ' C ' ' A' ' 10' ' ' LYS . 3.8 mt-10 -68.61 86.2 0.31 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.317 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.519 ' C ' ' O ' ' A' ' 9' ' ' GLU . 13.4 mtmt 30.88 52.38 0.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.713 ' O ' HG23 ' A' ' 12' ' ' VAL . 22.4 p-80 48.39 93.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.568 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.713 HG23 ' O ' ' A' ' 11' ' ' HIS . 0.9 OUTLIER 163.09 146.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 19.4 t-80 -162.89 145.49 10.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.565 1.166 . . . . 0.0 109.614 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -56.67 94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.167 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -94.51 -50.32 5.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 111.036 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -171.94 105.05 0.19 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.977 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 20.9 mtt -69.8 -45.05 68.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.9 p-10 168.55 77.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 10.7 p -112.08 57.42 0.64 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 110.405 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 22.1 tt0 -176.71 -69.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.338 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.481 HD12 ' N ' ' A' ' 22' ' ' THR . 1.5 pp -51.64 -55.51 18.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.481 ' N ' HD12 ' A' ' 21' ' ' LEU . 1.4 m 38.12 90.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 22' ' ' THR . 23.2 tptt 38.44 -136.87 0.08 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.531 ' CG ' ' N ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -149.12 -145.36 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 110.281 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.752 ' O ' HG12 ' A' ' 25' ' ' VAL . 55.4 t 46.57 54.14 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.325 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.535 ' N ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER 47.8 24.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.698 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 8.7 t30 52.72 85.16 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.702 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 83.81 -4.69 1.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.702 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.36 34.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.89 101.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.445 ' O ' ' N ' ' A' ' 33' ' ' LEU . 6.5 m-20 49.05 24.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.752 ' O ' HG23 ' A' ' 32' ' ' VAL . 0.9 OUTLIER 38.56 31.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' ASN . 1.1 mt 41.89 65.18 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.428 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.8 mtm180 167.84 -31.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.428 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 19.7 pt-20 43.21 65.52 0.95 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -112.94 0.59 15.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 110.407 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.633 ' CE3' HD22 ' A' ' 38' ' ' LEU . 1.5 p-90 -75.0 0.34 16.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 108.022 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.633 HD22 ' CE3' ' A' ' 37' ' ' TRP . 3.3 mm? -81.41 -32.75 32.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.627 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.1 pt -101.79 -54.97 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' TYR . . . . . 0.627 ' CD1' ' C ' ' A' ' 39' ' ' ILE . 35.7 p90 34.88 46.11 0.19 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.994 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.468 ' O ' ' CG ' ' A' ' 41' ' ' LYS . 0.0 OUTLIER -155.26 59.54 0.64 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -73.71 -53.61 9.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 44.6 p -63.52 137.85 58.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.406 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.5 mttt -100.87 64.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.337 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -80.44 62.15 4.44 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 10.9 p -171.65 127.4 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.18 159.26 42.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.48 105.13 0.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.462 HD12 ' N ' ' A' ' 51' ' ' HIS . 2.6 pp -53.7 177.8 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.289 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -102.42 81.27 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.347 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' HIS . . . . . 0.462 ' N ' HD12 ' A' ' 49' ' ' ILE . 1.8 t-160 -59.46 -74.74 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.637 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -150.79 161.49 42.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.353 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -160.92 99.72 1.24 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.451 ' O ' HG13 ' A' ' 54' ' ' VAL . 6.9 p -176.63 101.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.62 86.02 4.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 15.7 mttp -45.31 141.96 2.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 13.0 t60 -177.01 104.26 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.614 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 19.9 pt20 -142.9 160.84 39.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 -130.16 90.25 2.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.314 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 12.3 mttt -57.66 -163.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 109.283 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.527 ' C ' HD23 ' A' ' 62' ' ' LEU . 5.1 m-85 -119.24 165.47 14.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.527 HD23 ' C ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -162.13 -46.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.362 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -52.92 118.14 3.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -149.6 20.83 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.766 HG22 ' O ' ' A' ' 65' ' ' ILE . 36.9 mt -103.85 68.48 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 34.3 m170 -79.96 75.73 6.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.585 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 50.1 -178.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.1 pp -172.68 107.39 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.296 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 7.3 ptt-85 179.41 167.48 1.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 110.278 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 70.7 m -97.09 171.02 8.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.002 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 68.0 t -80.73 -10.4 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.301 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.6 mttt 60.42 107.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 3.4 ptm -179.52 150.67 0.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -154.34 126.14 7.64 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 1.137 . . . . 0.0 110.272 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 15.4 pt20 -52.77 171.08 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.67 129.92 1.02 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.315 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.441 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.1 OUTLIER -123.07 137.72 54.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 109.291 -179.936 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.441 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.22 155.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 4.2 p30 -171.81 -40.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.88 114.73 9.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 10.8 mm100 64.43 117.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.107 . . . . 0.0 110.32 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -152.96 86.79 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 6.4 m-20 53.3 100.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.262 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.601 ' O ' HG23 ' A' ' 84' ' ' THR . 8.9 t -174.84 71.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.369 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 87' ' ' ASP . 0.6 OUTLIER -109.06 -10.49 15.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.3 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.732 HG13 ' O ' ' A' ' 86' ' ' VAL . 0.3 OUTLIER 38.55 31.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.45 ' N ' ' O ' ' A' ' 85' ' ' LEU . 8.7 t0 -135.93 68.08 1.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -145.4 18.74 1.54 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -161.1 -65.87 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 2.8 mmmt 65.58 164.38 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 81.8 p 40.21 60.1 1.86 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.403 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.32 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.06 166.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -94.14 66.33 3.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 0.649 ' HB3' HD23 ' A' ' 5' ' ' LEU . 2.4 mt-10 -88.03 -57.15 3.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.13 . . . . 0.0 110.305 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.649 HD23 ' HB3' ' A' ' 4' ' ' GLU . 0.6 OUTLIER -173.35 99.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.976 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.407 ' O ' ' N ' ' A' ' 8' ' ' ALA . 82.7 p -127.52 57.46 1.51 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 110.381 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.447 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 13.3 ptmt -70.02 61.16 0.19 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.975 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.447 ' HB3' ' O ' ' A' ' 7' ' ' LYS . . . 68.77 -88.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 74.08 9.68 4.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.253 179.971 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -122.7 -43.38 2.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.32 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.419 ' O ' ' C ' ' A' ' 12' ' ' VAL . 0.2 OUTLIER 55.22 72.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.091 . . . . 0.0 109.619 -179.985 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.419 ' C ' ' O ' ' A' ' 11' ' ' HIS . 9.0 m 38.86 81.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.263 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.62 -61.22 1.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.64 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER 172.53 92.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -105.3 -47.54 3.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.976 -179.969 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 10.5 ptm -156.12 56.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.112 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -111.69 -37.32 5.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.987 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.405 ' O ' ' C ' ' A' ' 19' ' ' THR . 0.4 OUTLIER -142.35 -69.23 0.36 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.302 -179.949 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 20' ' ' GLN . 7.3 p 37.62 67.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 110.42 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.484 ' CB ' ' O ' ' A' ' 19' ' ' THR . 3.9 tt0 84.45 -57.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.303 -179.991 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.419 ' O ' HD12 ' A' ' 21' ' ' LEU . 2.7 pp -177.29 115.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.817 ' O ' ' HB2' ' A' ' 28' ' ' ALA . 3.0 m -87.61 86.47 7.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 110.356 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.501 ' CB ' ' HB2' ' A' ' 27' ' ' ASN . 1.3 tptt 39.28 -130.59 0.25 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.839 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 12.8 mtm180 -156.89 -131.14 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 179.946 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.599 ' O ' HG12 ' A' ' 25' ' ' VAL . 48.4 t -83.56 29.6 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.556 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -128.76 -44.1 1.35 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.556 ' ND2' ' O ' ' A' ' 26' ' ' LYS . 2.1 m120 -142.28 61.67 1.44 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.336 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.839 ' HB3' ' O ' ' A' ' 24' ' ' ARG . . . -151.77 -29.67 0.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.432 1.082 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -87.75 -46.25 9.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 109.335 179.953 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.64 -81.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.974 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.669 ' C ' HG13 ' A' ' 32' ' ' VAL . 49.7 p30 -138.21 13.17 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.678 ' O ' HG23 ' A' ' 32' ' ' VAL . 1.3 m 61.0 15.24 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.68 -56.69 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.646 ' HB3' HG23 ' A' ' 36' ' ' THR . 1.7 mtt-85 -56.29 -37.41 69.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.503 ' HA ' HD13 ' A' ' 38' ' ' LEU . 6.4 pt-20 48.56 34.14 4.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.342 179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.646 HG23 ' HB3' ' A' ' 34' ' ' ARG . 1.8 p -71.25 -16.96 62.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.398 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.602 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.4 OUTLIER -93.02 -16.84 24.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 108.002 179.986 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.697 HD12 ' N ' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.51 -43.78 8.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.462 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.1 pp -72.59 -34.62 48.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 55.32 108.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.957 179.946 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.64 146.3 23.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 42' ' ' ASN . . . . . 0.45 ' C ' HG22 ' A' ' 43' ' ' THR . 3.9 m120 -139.08 -63.93 0.51 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.45 HG22 ' C ' ' A' ' 42' ' ' ASN . 1.7 t 42.1 55.18 3.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.569 1.168 . . . . 0.0 110.406 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.7 ptmt -106.09 -15.8 14.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -71.41 75.28 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.991 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 19.8 t -129.65 82.03 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' ILE . 0.0 OUTLIER -74.17 96.21 2.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.122 . . . . 0.0 109.334 179.948 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.02 72.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 47' ' ' LYS . 1.3 pt -58.0 178.92 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -90.21 78.56 6.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 179.955 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 51' ' ' HIS . . . . . 0.452 ' O ' ' HB3' ' A' ' 52' ' ' ALA . 24.3 t60 -43.9 -69.58 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.602 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.452 ' HB3' ' O ' ' A' ' 51' ' ' HIS . . . 68.77 -171.42 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.87 -105.12 0.19 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 33.9 m -98.89 51.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 55' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 57' ' ' HIS . 0.0 OUTLIER 39.32 88.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.342 -179.991 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.33 87.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.336 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 57' ' ' HIS . . . . . 0.435 ' N ' ' O ' ' A' ' 55' ' ' ARG . 21.3 t-80 -125.27 -124.09 0.25 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.618 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 58' ' ' GLN . . . . . 0.425 ' H ' ' CG ' ' A' ' 57' ' ' HIS . 1.5 mm-40 -145.1 127.59 16.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 8.8 ptt180 -55.87 121.62 9.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.107 . . . . 0.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -68.46 -170.79 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 12.4 p90 -163.2 123.04 2.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 110.98 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -68.87 173.89 4.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -75.53 110.58 10.04 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 110.308 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.19 14.14 8.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.684 HG22 ' O ' ' A' ' 65' ' ' ILE . 1.8 mt 53.88 91.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 18.6 t-80 -98.49 85.69 3.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.633 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 20.3 pt20 -136.11 145.42 45.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 110.282 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 3.3 pp -62.16 145.85 52.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -122.48 82.45 1.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.285 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 23.5 m -156.15 133.99 11.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.978 -179.958 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 3.7 p -96.07 22.01 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.147 . . . . 0.0 109.348 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -90.98 -170.99 2.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 18.4 ptp -133.75 171.57 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -39.56 136.69 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.35 169.71 5.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.324 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.5 mtt-85 56.93 58.8 3.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.89 -57.21 1.34 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -112.08 163.17 14.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 9.3 p-10 -171.87 -39.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.264 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 80' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 82' ' ' ALA . 11.8 p30 -143.02 88.66 2.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 81' ' ' GLN . . . . . 0.462 ' O ' ' HB3' ' A' ' 82' ' ' ALA . 0.0 OUTLIER 69.01 -64.49 0.33 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 110.282 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 82' ' ' ALA . . . . . 0.462 ' HB3' ' O ' ' A' ' 81' ' ' GLN . . . 69.29 139.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 61.4 m-80 60.24 86.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.737 ' O ' HG23 ' A' ' 84' ' ' THR . 11.9 t -174.24 59.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.378 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -119.55 2.87 11.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.723 ' O ' HG12 ' A' ' 86' ' ' VAL . 10.9 t -147.87 73.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.437 ' O ' ' CB ' ' A' ' 88' ' ' LEU . 4.8 t0 -137.46 -154.05 0.52 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.319 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.437 ' CB ' ' O ' ' A' ' 87' ' ' ASP . 5.9 mt 84.03 -44.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 91' ' ' THR . . . -54.49 -48.01 72.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 26.8 tptt 64.95 -79.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 91' ' ' THR . . . . . 0.456 ' O ' ' CB ' ' A' ' 92' ' ' GLN . 11.8 t -111.86 -10.23 14.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.405 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 92' ' ' GLN . . . . . 0.456 ' CB ' ' O ' ' A' ' 91' ' ' THR . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.25 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 19.0 ptt-85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.23 169.46 16.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.6 mt -109.67 169.52 8.66 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -163.22 148.37 11.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 57.74 165.62 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.597 HG23 ' O ' ' A' ' 6' ' ' THR . 6.8 t -162.22 90.16 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 110.422 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' THR . 7.5 mmmt 23.64 -96.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.475 ' N ' ' O ' ' A' ' 6' ' ' THR . . . -76.44 126.0 30.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -140.39 13.36 2.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.268 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.552 ' O ' ' CG ' ' A' ' 11' ' ' HIS . 5.5 ptmm? -113.14 -32.91 6.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.552 ' CG ' ' O ' ' A' ' 10' ' ' LYS . 0.2 OUTLIER 62.06 128.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 109.638 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 65.6 t 65.65 131.91 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.416 ' HB2' ' NZ ' ' A' ' 10' ' ' LYS . 22.9 t-160 -133.98 -60.34 0.82 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.613 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -176.64 64.78 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.262 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -60.57 -163.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 2.1 mtm -87.91 83.5 7.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.966 -179.933 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -124.98 -65.58 1.02 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 61.77 91.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.2 p -126.02 62.21 1.25 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 110.413 -179.973 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -170.21 -53.43 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 16.1 mt -97.25 75.19 2.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 2.1 m -93.19 -59.16 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.38 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.35 157.15 44.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.3 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.407 ' CG ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -127.96 155.64 43.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 179.951 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.621 HG22 ' O ' ' A' ' 25' ' ' VAL . 2.6 p 40.06 59.05 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.291 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.767 ' HB2' ' HB2' ' A' ' 30' ' ' ALA . 1.3 mptp? 67.63 -67.52 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.499 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 0.1 OUTLIER 82.11 44.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 179.959 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.721 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -151.79 20.74 0.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.721 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 87.97 33.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 30' ' ' ALA . . . . . 0.767 ' HB2' ' HB2' ' A' ' 26' ' ' LYS . . . -46.39 101.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.364 179.933 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.571 ' O ' HG22 ' A' ' 32' ' ' VAL . 1.0 OUTLIER 54.29 18.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.965 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.575 HG11 ' HE1' ' A' ' 37' ' ' TRP . 2.4 m 45.88 20.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.469 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.7 OUTLIER 68.72 -59.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.266 179.939 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 34' ' ' ARG . . . . . 0.522 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.3 tpt85 -61.31 -37.62 83.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.946 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.854 ' CB ' HD23 ' A' ' 38' ' ' LEU . 6.1 pt-20 48.81 36.79 8.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 36' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 0.9 OUTLIER -65.96 -20.99 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.419 179.965 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.575 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -86.23 -8.58 57.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.854 HD23 ' CB ' ' A' ' 35' ' ' GLU . 2.6 mm? -93.99 -18.22 22.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.535 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.3 -45.05 10.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 40' ' ' TYR . . . . . 0.552 ' O ' ' CD2' ' A' ' 40' ' ' TYR . 21.6 p90 35.91 91.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.1 80.5 1.32 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 63.0 t30 -167.96 -57.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 69.5 p 45.96 -166.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.353 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -115.54 -178.37 3.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -179.957 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.6 mt 53.2 67.99 0.91 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 179.965 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 78.4 t -109.21 -56.51 4.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.41 ' CG ' ' O ' ' A' ' 47' ' ' LYS . 1.3 tttt -81.27 56.13 2.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.28 125.52 23.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.461 HD12 ' N ' ' A' ' 51' ' ' HIS . 1.0 OUTLIER -54.71 176.43 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.29 179.99 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 12.8 t0 -96.08 -40.84 9.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.162 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 51' ' ' HIS . . . . . 0.461 ' N ' HD12 ' A' ' 49' ' ' ILE . 28.5 t-80 178.9 -79.72 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.587 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -170.8 178.13 3.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 0.0 109.298 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.447 ' C ' ' CG1' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -80.91 -34.08 33.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 54' ' ' VAL . . . . . 0.572 ' O ' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER 40.62 86.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.955 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -140.75 105.45 4.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.331 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.466 ' O ' ' CG ' ' A' ' 57' ' ' HIS . 0.0 OUTLIER -138.86 151.54 47.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 -179.996 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 57' ' ' HIS . . . . . 0.466 ' CG ' ' O ' ' A' ' 56' ' ' LYS . 60.9 m80 -156.82 55.01 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 109.597 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 9.9 pt20 39.07 85.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -116.68 59.35 0.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.331 179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.75 43.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.102 . . . . 0.0 109.343 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -90.19 156.42 18.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -179.934 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -130.84 154.17 48.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 5.9 mm100 -124.17 -45.58 1.97 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.347 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -149.53 -109.24 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' N ' ' A' ' 66' ' ' HIS . 68.8 mt -132.51 -110.38 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 66' ' ' HIS . . . . . 0.623 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.2 OUTLIER -84.82 49.86 1.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.606 179.976 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 53.0 174.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 49.8 -172.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 21.7 ptt180 -172.78 114.44 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.251 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 7.7 m 66.14 121.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.986 179.961 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 41.8 t -107.62 63.82 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.0 pttt -173.91 62.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.322 -179.965 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -121.98 161.98 21.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 111.006 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 67.99 145.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -141.36 171.77 13.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 110.277 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 25.0 ptt-85 -173.13 166.42 4.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 110.29 179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.02 174.2 10.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.292 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 78' ' ' LEU . . . . . 0.619 HD12 ' OD1' ' A' ' 79' ' ' ASN . 0.3 OUTLIER -178.86 -41.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 79' ' ' ASN . . . . . 0.619 ' OD1' HD12 ' A' ' 78' ' ' LEU . 3.0 m120 -81.59 54.12 2.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 109.358 179.954 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -140.75 90.85 2.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -98.68 169.65 9.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -73.43 -23.08 60.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 83' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 84' ' ' THR . 11.0 t-20 62.14 142.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.405 ' C ' ' O ' ' A' ' 83' ' ' ASN . 1.4 m 38.16 87.87 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 110.414 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -110.12 -10.98 14.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.66 HG12 ' N ' ' A' ' 87' ' ' ASP . 70.4 t -123.2 -104.86 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.351 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.66 ' N ' HG12 ' A' ' 86' ' ' VAL . 5.6 t0 57.29 176.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.44 ' C ' ' O ' ' A' ' 87' ' ' ASP . 0.7 OUTLIER 37.7 31.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.479 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . -157.33 -58.06 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 3.6 tptp 40.65 64.34 0.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 82.2 p 39.61 78.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.37 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.4 tt0 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 179.998 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -168.37 77.56 0.13 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.4 tp -175.26 164.52 3.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 5.8 pm0 -48.36 150.48 1.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.323 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -168.16 74.65 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 75.4 p -110.1 72.45 0.79 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 110.409 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.36 -18.45 63.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -92.55 -66.88 0.89 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.52 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.4 OUTLIER 62.01 74.5 0.44 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 110.356 -179.93 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.52 ' C ' ' O ' ' A' ' 9' ' ' GLU . 0.6 OUTLIER 31.27 62.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.294 -179.96 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.508 ' O ' ' C ' ' A' ' 12' ' ' VAL . 7.3 m170 46.42 87.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.579 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.7 ' O ' HG23 ' A' ' 12' ' ' VAL . 18.5 m 32.19 87.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.16 . . . . 0.0 109.249 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.533 ' O ' ' ND2' ' A' ' 14' ' ' ASN . 69.4 t60 -81.74 57.02 3.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.567 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 14' ' ' ASN . . . . . 0.533 ' ND2' ' O ' ' A' ' 13' ' ' HIS . 3.0 m-80 165.67 79.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.4 t80 -137.81 143.04 40.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 110.988 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 6.9 mtt 41.28 54.93 3.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 111.04 -179.964 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 17' ' ' MET . . . . . 0.4 ' O ' ' O ' ' A' ' 18' ' ' ASP . 1.3 mmt -75.25 -34.35 61.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 111.032 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.502 ' H ' HD23 ' A' ' 21' ' ' LEU . 0.3 OUTLIER 60.88 118.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -179.992 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 19' ' ' THR . . . . . 0.418 ' C ' ' O ' ' A' ' 18' ' ' ASP . 0.2 OUTLIER 36.67 59.55 1.01 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 110.421 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' O ' ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -175.52 -38.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.304 -179.953 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.502 HD23 ' H ' ' A' ' 18' ' ' ASP . 0.3 OUTLIER -40.13 -62.0 0.8 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.971 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 22' ' ' THR . . . . . 0.408 ' O ' ' C ' ' A' ' 23' ' ' LYS . 0.9 OUTLIER -138.48 113.42 9.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.38 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 22' ' ' THR . 5.8 tptt 39.5 -142.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -129.73 -134.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.26 -179.975 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.51 ' C ' ' CD ' ' A' ' 26' ' ' LYS . 7.6 p -84.73 49.58 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.51 ' CD ' ' C ' ' A' ' 25' ' ' VAL . 7.8 mptt 71.81 14.96 5.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.44 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.2 OUTLIER 60.91 53.25 3.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -84.64 -16.46 41.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.26 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -178.03 37.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.14 -20.73 59.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 68.0 m-80 -70.26 -37.99 75.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 55.8 t -79.83 -9.52 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.675 HD13 ' O ' ' A' ' 33' ' ' LEU . 1.8 tm? -61.19 -29.53 69.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -115.69 -25.24 7.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.509 ' HB3' HD21 ' A' ' 38' ' ' LEU . 2.4 mm-40 62.38 39.37 12.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.51 34.95 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.385 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 37' ' ' TRP . . . . . 0.537 ' C ' HD13 ' A' ' 38' ' ' LEU . 0.5 OUTLIER -143.15 10.61 1.73 Allowed 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 38' ' ' LEU . . . . . 0.647 ' N ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.08 -0.26 1.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.0 pt -104.47 -47.2 9.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 13.7 m-85 59.01 99.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.974 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.03 -39.03 1.79 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 0.0 109.337 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -156.01 -71.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.313 -179.971 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 12.3 t -115.52 170.07 8.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 110.389 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.45 106.13 18.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.404 ' O ' HD12 ' A' ' 45' ' ' LEU . 1.1 pp -80.28 55.3 2.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 0.434 HG13 ' N ' ' A' ' 47' ' ' LYS . 14.7 p -143.91 -47.34 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.434 ' N ' HG13 ' A' ' 46' ' ' VAL . 0.0 OUTLIER -140.4 154.85 46.84 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.404 ' O ' ' C ' ' A' ' 49' ' ' ILE . 0.4 OUTLIER -54.14 159.99 1.7 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 49' ' ' ILE . . . . . 0.471 ' HA ' HD12 ' A' ' 49' ' ' ILE . 0.4 OUTLIER -40.16 157.18 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -166.18 -43.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.44 -39.15 28.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.573 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 49.24 -175.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.261 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 53' ' ' LYS . . . . . 0.457 ' HA ' ' NH1' ' A' ' 55' ' ' ARG . 0.8 OUTLIER -91.81 51.12 1.79 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.333 179.978 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 21.9 t -127.98 65.7 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.978 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 55' ' ' ARG . . . . . 0.51 ' CG ' ' N ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -130.38 -150.18 0.42 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.524 1.14 . . . . 0.0 110.269 -179.978 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.51 ' N ' ' CG ' ' A' ' 55' ' ' ARG . 0.0 OUTLIER -70.01 119.72 14.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 -179.983 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 14.3 t60 -150.83 58.08 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.53 1.144 . . . . 0.0 109.6 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 55.8 100.6 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.35 169.11 0.3 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 110.274 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 60' ' ' LYS . . . . . 0.426 ' O ' ' CD2' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -128.12 174.18 9.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 61' ' ' PHE . . . . . 0.426 ' CD2' ' O ' ' A' ' 60' ' ' LYS . 0.7 OUTLIER -176.09 179.98 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.975 -179.946 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 62' ' ' LEU . . . . . 0.451 ' H ' HD23 ' A' ' 62' ' ' LEU . 0.2 OUTLIER -84.6 -48.07 9.89 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 63' ' ' GLN . . . . . 0.692 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 3.1 pt20 -116.87 -46.62 2.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 64' ' ' ALA . . . . . 0.692 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 83.65 100.72 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.281 179.956 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.9 pt -131.9 -105.82 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.962 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -154.4 28.99 0.44 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.599 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -149.46 176.62 10.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 68' ' ' LEU . . . . . 0.55 HD12 ' N ' ' A' ' 69' ' ' ARG . 2.0 pp -146.06 179.36 7.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.55 ' N ' HD12 ' A' ' 68' ' ' LEU . 0.0 OUTLIER 66.43 162.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 110.326 -179.977 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 68.4 p -142.07 143.42 33.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 110.002 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 71' ' ' VAL . . . . . 0.483 HG12 ' O ' ' A' ' 71' ' ' VAL . 96.6 t -86.49 60.44 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 66.84 104.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -64.1 172.31 2.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 111.014 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 64.58 123.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.29 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -47.2 173.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 8.8 ptt180 -147.47 135.25 21.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.145 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.84 160.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -124.15 -91.09 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.294 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 79' ' ' ASN . . . . . 0.423 ' CB ' ' HB2' ' A' ' 82' ' ' ALA . 11.4 m-20 48.69 24.51 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 45.56 91.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 179.964 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 46.3 tt0 39.59 78.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 110.272 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 82' ' ' ALA . . . . . 0.423 ' HB2' ' CB ' ' A' ' 79' ' ' ASN . . . -84.16 81.64 8.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 83' ' ' ASN . . . . . 0.428 ' C ' HG22 ' A' ' 84' ' ' THR . 5.1 m120 58.05 -88.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 84' ' ' THR . . . . . 0.532 ' O ' HG23 ' A' ' 86' ' ' VAL . 3.3 t 41.22 57.27 2.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.361 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 85' ' ' LEU . . . . . 0.728 HD12 ' HB2' ' A' ' 87' ' ' ASP . 0.2 OUTLIER -67.08 -10.92 55.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.988 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 84' ' ' THR . 39.1 t 40.56 63.82 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 87' ' ' ASP . . . . . 0.728 ' HB2' HD12 ' A' ' 85' ' ' LEU . 0.6 OUTLIER -126.97 73.1 1.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.273 -179.969 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 88' ' ' LEU . . . . . 0.515 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.7 OUTLIER -89.66 15.45 9.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 89' ' ' ALA . . . . . 0.515 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 72.13 63.21 0.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.132 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -85.41 -83.36 0.17 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 71.4 p 45.82 62.72 2.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.421 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.5 tt0 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.998 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.418 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -71.13 -50.78 29.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.6 -83.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.725 ' O ' HG22 ' A' ' 32' ' ' VAL . 1.2 m-20 -138.28 22.17 2.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.725 HG22 ' O ' ' A' ' 31' ' ' ASN . 2.5 m 50.19 20.57 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.418 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 69.79 -59.91 0.49 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.4 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -61.23 -30.11 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.256 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.675 ' HA ' HD23 ' A' ' 38' ' ' LEU . 13.9 pt-20 43.94 35.48 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.449 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 11.0 m -63.09 -22.6 66.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 110.417 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.973 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.15 22.91 4.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.973 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -141.06 -44.71 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.453 HG23 ' HG3' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -68.24 -39.46 81.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . 0.436 ' C ' ' O ' ' A' ' 39' ' ' ILE . 9.2 p90 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.987 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -88.78 -51.52 5.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.533 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 56.96 17.95 3.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.533 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 84.17 12.02 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.328 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.678 HG23 ' O ' ' A' ' 32' ' ' VAL . 0.8 OUTLIER 53.7 18.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.405 ' O ' ' HG2' ' A' ' 35' ' ' GLU . 1.5 tt 70.26 -58.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.465 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -52.11 -37.0 52.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.698 ' HB2' HD23 ' A' ' 38' ' ' LEU . 17.2 pt-20 45.11 62.22 2.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.475 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.0 OUTLIER -106.33 -5.92 18.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.38 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.643 ' HE1' HG11 ' A' ' 32' ' ' VAL . 2.5 m95 -93.0 -25.46 17.96 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.801 ' N ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -80.94 -38.5 27.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.265 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.475 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.3 pp -80.05 -37.53 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -178.0 -48.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 64.03 -80.73 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.721 ' C ' HG13 ' A' ' 32' ' ' VAL . 80.9 m-20 -138.29 13.44 2.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.721 HG13 ' C ' ' A' ' 31' ' ' ASN . 1.1 m 65.23 9.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.442 ' O ' ' CD ' ' A' ' 35' ' ' GLU . 1.6 tp 81.57 -48.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.699 ' HB3' HG23 ' A' ' 36' ' ' THR . 23.2 mmt180 -65.35 -42.32 92.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.991 ' HA ' HD23 ' A' ' 38' ' ' LEU . 0.3 OUTLIER 57.7 35.91 26.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.699 HG23 ' HB3' ' A' ' 34' ' ' ARG . 12.6 p -74.34 -25.24 59.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 0.0 110.374 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.689 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -93.56 -4.84 50.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 108.029 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.991 HD23 ' HA ' ' A' ' 35' ' ' GLU . 3.3 mm? -93.73 -25.5 17.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.8 pt -82.19 -35.44 13.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.992 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.696 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.696 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 84.32 32.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.92 101.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.582 ' O ' ' N ' ' A' ' 35' ' ' GLU . 2.7 m-20 50.03 24.62 1.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.702 HG22 ' O ' ' A' ' 32' ' ' VAL . 3.2 p 38.26 28.28 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.517 ' N ' ' O ' ' A' ' 31' ' ' ASN . 26.8 tp 64.96 -67.38 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.543 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.56 -10.94 60.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.148 . . . . 0.0 110.337 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.723 ' HB2' HD23 ' A' ' 38' ' ' LEU . 13.3 pt-20 45.11 56.79 5.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 5.6 p -61.05 -22.88 65.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 1.017 ' C ' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.39 32.42 1.36 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 107.961 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 1.017 HD22 ' C ' ' A' ' 37' ' ' TRP . 2.8 mm? -140.68 -46.64 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -71.03 -26.91 28.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.027 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.698 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.698 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.2 36.79 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.29 102.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.262 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' HG13 ' A' ' 32' ' ' VAL . 0.4 OUTLIER 57.88 17.68 4.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.709 HG23 ' O ' ' A' ' 32' ' ' VAL . 0.8 OUTLIER 52.81 19.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 70.5 -58.72 0.54 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.46 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 mmp_? -53.28 -35.99 60.67 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.556 ' CA ' HD23 ' A' ' 38' ' ' LEU . 10.0 pt-20 44.82 65.03 1.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -106.82 -10.73 15.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 110.42 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.639 ' HE1' HG11 ' A' ' 32' ' ' VAL . 1.0 OUTLIER -93.22 -11.84 31.67 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.666 HD22 ' N ' ' A' ' 38' ' ' LEU . 0.3 OUTLIER -93.59 -49.85 5.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.261 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pp -86.54 5.07 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.7 p90 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 111.014 179.942 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.474 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -147.88 38.06 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -34.88 -49.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.733 ' O ' HG22 ' A' ' 32' ' ' VAL . 24.5 m120 -163.35 38.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.733 HG22 ' O ' ' A' ' 31' ' ' ASN . 2.4 m 50.61 20.11 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.419 ' N ' ' C ' ' A' ' 31' ' ' ASN . 2.9 mp 70.34 -57.97 0.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.474 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -61.64 -33.45 73.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.711 ' HA ' HD23 ' A' ' 38' ' ' LEU . 6.6 pt-20 47.2 36.34 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.566 HG22 ' CD2' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -66.45 -22.83 66.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.408 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.936 ' C ' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.56 28.78 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.936 HD22 ' C ' ' A' ' 37' ' ' TRP . 1.0 OUTLIER -140.97 -46.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.582 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.3 pt -103.18 -29.58 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.147 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . 0.582 ' CD1' ' O ' ' A' ' 39' ' ' ILE . 2.8 p90 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 111.012 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -83.21 -45.05 14.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.19 -81.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.585 ' C ' HG13 ' A' ' 32' ' ' VAL . 12.4 p30 -138.34 13.44 2.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.709 HG23 ' O ' ' A' ' 32' ' ' VAL . 1.0 OUTLIER 57.4 18.02 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.455 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 11.6 tp 77.68 -56.36 0.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.749 ' HB3' HG23 ' A' ' 36' ' ' THR . 0.7 OUTLIER -59.31 -51.14 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.913 ' HA ' HD13 ' A' ' 38' ' ' LEU . 1.1 mt-10 71.32 20.25 5.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.749 HG23 ' HB3' ' A' ' 34' ' ' ARG . 39.9 p -53.44 -30.05 38.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.386 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.911 ' C ' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.07 24.0 4.0 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.913 HD13 ' HA ' ' A' ' 35' ' ' GLU . 1.6 mp -141.58 -45.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -70.74 -37.62 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.995 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.736 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.736 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 88.12 -8.71 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 43.4 -90.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.562 ' N ' ' O ' ' A' ' 29' ' ' ALA . 1.4 m-20 -138.07 23.73 2.8 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.539 1.15 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.74 HG12 ' O ' ' A' ' 32' ' ' VAL . 79.4 t 40.76 26.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.483 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER 67.87 -60.86 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.516 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 6.3 tpm_? -79.46 -27.71 41.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 0.0 110.306 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.845 ' HB2' HD23 ' A' ' 38' ' ' LEU . 9.7 pt-20 46.4 55.43 7.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.72 -18.63 65.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.419 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 1.025 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -93.45 21.27 6.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 107.994 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 1.025 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.4 OUTLIER -140.88 -50.77 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.404 HG23 ' OE1' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -70.88 -33.18 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.984 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -89.01 39.4 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.75 -21.15 64.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 7.8 m-20 -70.26 -36.68 74.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -81.99 -8.93 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.777 ' O ' HD13 ' A' ' 33' ' ' LEU . 3.0 tm? -61.19 -29.57 69.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -115.94 -25.77 7.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.299 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.493 ' O ' ' CG1' ' A' ' 39' ' ' ILE . 29.9 mt-10 61.36 23.18 13.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.272 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.682 ' O ' HG22 ' A' ' 36' ' ' THR . 5.2 m -89.04 30.38 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.363 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 1.003 ' C ' HD23 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -143.71 19.44 1.83 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 108.007 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 1.003 HD23 ' C ' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -141.24 -37.76 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.584 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.76 -33.17 3.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . 0.586 ' CE2' ' O ' ' A' ' 38' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.728 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.728 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 86.25 45.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -51.54 100.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.837 ' OD1' HD22 ' A' ' 38' ' ' LEU . 1.2 m-80 52.87 20.08 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.721 HG12 ' O ' ' A' ' 32' ' ' VAL . 75.2 t 41.1 26.68 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.463 ' N ' ' O ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 68.01 -60.93 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.517 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -79.33 -28.34 42.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.312 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.843 ' HB2' HD13 ' A' ' 38' ' ' LEU . 12.6 pt-20 46.69 51.22 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.457 HG22 ' CD2' ' A' ' 37' ' ' TRP . 1.7 t -60.86 -19.44 60.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 110.352 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.923 ' C ' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.49 22.35 5.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.923 HD12 ' C ' ' A' ' 37' ' ' TRP . 1.1 mp -141.39 -50.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -68.31 -35.03 69.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 23.6 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 179.971 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.712 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.712 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.25 35.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -47.87 101.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.587 ' HA ' HD21 ' A' ' 38' ' ' LEU . 16.1 m-20 53.63 20.68 2.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.697 HG11 ' HE1' ' A' ' 37' ' ' TRP . 2.8 m 44.96 23.63 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.439 ' N ' ' C ' ' A' ' 31' ' ' ASN . 1.8 mm? 69.76 -59.48 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.473 ' C ' ' CG ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER -61.7 -44.2 97.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.972 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.765 ' HA ' HD23 ' A' ' 38' ' ' LEU . 0.8 OUTLIER 62.9 65.17 0.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.345 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.419 HG23 ' HB3' ' A' ' 34' ' ' ARG . 7.3 p -92.68 -23.08 19.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.167 . . . . 0.0 110.383 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.697 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -93.03 -4.77 51.95 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.765 HD23 ' HA ' ' A' ' 35' ' ' GLU . 2.1 mm? -93.55 -26.5 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.7 pt -84.37 -26.83 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -176.52 74.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -39.98 -55.38 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LEU . 12.5 m-80 -171.7 34.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.817 HG22 ' O ' ' A' ' 32' ' ' VAL . 0.7 OUTLIER 41.79 27.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.31 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.522 ' O ' ' CB ' ' A' ' 34' ' ' ARG . 0.6 OUTLIER 34.88 64.95 0.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.522 ' CB ' ' O ' ' A' ' 33' ' ' LEU . 9.8 ttt180 156.8 -24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.266 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.652 ' CA ' HD23 ' A' ' 38' ' ' LEU . 8.6 mt-10 61.84 69.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 110.336 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.646 ' CG2' ' CE3' ' A' ' 37' ' ' TRP . 1.8 t -83.58 -24.06 31.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.646 ' CE3' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -88.07 -7.23 57.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 107.999 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.684 ' N ' HD22 ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.57 -24.47 17.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.334 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 30.7 pt -100.99 -46.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.09 . . . . 0.0 110.998 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . 65.19 34.08 8.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -45.8 101.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.523 ' O ' ' N ' ' A' ' 35' ' ' GLU . 3.7 m-80 50.78 23.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.781 HG22 ' O ' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 42.35 22.72 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.51 ' N ' ' C ' ' A' ' 31' ' ' ASN . 7.0 tt 66.5 -61.58 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.113 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.534 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.19 -15.85 61.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.26 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.724 ' CA ' HD23 ' A' ' 38' ' ' LEU . 0.1 OUTLIER 53.61 65.31 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.128 . . . . 0.0 110.297 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -79.34 -22.22 44.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.435 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.603 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -92.96 -4.93 51.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 108.003 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.724 HD23 ' CA ' ' A' ' 35' ' ' GLU . 2.0 mm? -93.59 -24.51 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.2 pt -86.95 -40.17 13.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 110.969 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -88.88 -45.97 9.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 58.77 -85.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.511 ' O ' HG22 ' A' ' 32' ' ' VAL . 26.9 m120 -138.19 25.8 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.644 HG22 ' H ' ' A' ' 35' ' ' GLU . 3.2 m 43.41 27.34 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.441 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 52.61 21.37 1.82 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.486 ' HB2' HG23 ' A' ' 32' ' ' VAL . 1.6 ttt180 -144.82 -50.19 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 110.302 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.786 ' CG ' HD13 ' A' ' 38' ' ' LEU . 0.7 OUTLIER 71.61 46.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.8 m -87.94 27.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 110.448 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.717 ' H ' HD12 ' A' ' 38' ' ' LEU . 0.2 OUTLIER -143.71 19.02 1.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 107.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.829 HD12 ' N ' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.16 -35.74 0.46 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.447 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -97.75 -35.51 5.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 111.0 -179.98 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.716 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.716 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 88.41 38.33 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -52.26 102.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.269 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.715 ' C ' HG13 ' A' ' 32' ' ' VAL . 38.2 m-20 61.61 14.97 6.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.715 HG13 ' C ' ' A' ' 31' ' ' ASN . 1.4 m 62.86 12.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.416 ' CB ' ' O ' ' A' ' 32' ' ' VAL . 10.1 tp 82.19 -50.05 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.7 ttm105 -63.72 -52.82 58.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.733 ' HB3' HD23 ' A' ' 38' ' ' LEU . 0.3 OUTLIER 74.28 37.8 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.402 ' O ' ' CE3' ' A' ' 37' ' ' TRP . 13.3 m -89.14 37.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.38 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.559 ' C ' HD13 ' A' ' 38' ' ' LEU . 1.7 m95 -142.59 -17.85 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.733 HD23 ' HB3' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -93.86 -20.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.5 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 26.1 pt -103.59 -48.61 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . 0.517 ' O ' ' CD2' ' A' ' 40' ' ' TYR . 16.7 p90 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.443 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -178.04 77.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -37.35 -63.08 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.512 ' O ' ' N ' ' A' ' 33' ' ' LEU . 3.4 m120 -160.51 26.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.654 HG22 ' O ' ' A' ' 32' ' ' VAL . 5.0 p 40.86 24.37 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.512 ' N ' ' O ' ' A' ' 31' ' ' ASN . 4.8 tt 63.47 -63.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.604 ' N ' ' O ' ' A' ' 32' ' ' VAL . 2.9 ptp180 -73.64 -9.56 58.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.269 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.544 ' N ' HG13 ' A' ' 32' ' ' VAL . 8.9 pt-20 41.62 67.22 0.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 110.317 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.459 HG22 ' CE3' ' A' ' 37' ' ' TRP . 0.9 OUTLIER -78.36 -14.03 59.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.432 1.083 . . . . 0.0 110.395 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.597 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -90.14 -9.22 49.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 108.032 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.667 ' N ' HD22 ' A' ' 38' ' ' LEU . 0.4 OUTLIER -93.86 -38.78 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.6 pt -84.09 -41.69 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.672 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.672 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 84.4 40.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.258 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.11 101.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.487 ' O ' ' N ' ' A' ' 35' ' ' GLU . 6.1 m-80 62.14 13.47 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.426 1.079 . . . . 0.0 109.273 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.619 ' CG1' ' O ' ' A' ' 32' ' ' VAL . 1.1 t 65.2 8.91 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 64.37 11.91 6.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -154.3 -40.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.933 ' HB3' HD23 ' A' ' 38' ' ' LEU . 0.0 OUTLIER 82.46 81.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.28 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.516 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 3.5 t -96.0 -15.54 22.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.401 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.608 ' HA ' ' CE1' ' A' ' 40' ' ' TYR . 0.4 OUTLIER -92.93 -14.51 27.46 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.933 HD23 ' HB3' ' A' ' 35' ' ' GLU . 1.7 mm? -94.16 -41.94 9.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.516 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 2.1 pp -68.02 -50.48 58.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . 0.63 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -148.93 -51.3 0.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.555 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.37 18.15 4.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.552 1.158 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.555 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 86.28 8.52 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.68 HG12 ' O ' ' A' ' 32' ' ' VAL . 98.5 t 39.46 30.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 69.62 -57.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.409 ' N ' HD23 ' A' ' 33' ' ' LEU . 5.3 ttm180 -82.33 -45.24 15.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 -179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.843 ' CD ' HD23 ' A' ' 38' ' ' LEU . 0.2 OUTLIER 70.82 40.09 1.0 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.26 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.5 m -87.39 41.08 0.96 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 110.366 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 1.106 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.6 OUTLIER -142.85 10.44 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 107.986 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 1.106 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -140.52 -39.69 0.43 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.449 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.5 pt -94.27 -16.51 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 111.033 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.782 ' HB1' ' HE1' ' A' ' 37' ' ' TRP . . . -88.95 -50.27 6.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.03 17.33 3.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.489 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 3.0 t-20 80.82 18.25 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.779 HG12 ' O ' ' A' ' 32' ' ' VAL . 37.2 t 43.14 27.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.431 ' N ' ' C ' ' A' ' 31' ' ' ASN . 6.0 tp 38.07 31.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.56 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 17.4 ttm-85 -174.83 -33.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.926 ' HB3' HD23 ' A' ' 38' ' ' LEU . 1.5 mt-10 90.38 85.01 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.538 ' HB ' HG21 ' A' ' 32' ' ' VAL . 1.2 m -95.86 -22.51 17.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.448 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.782 ' HE1' ' HB1' ' A' ' 29' ' ' ALA . 0.2 OUTLIER -86.33 -12.74 48.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.006 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.926 HD23 ' HB3' ' A' ' 35' ' ' GLU . 2.5 mm? -93.64 -34.95 13.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.476 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.5 pp -82.3 -37.36 14.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . 0.415 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.702 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.344 -0.614 . . . . 0.0 109.344 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.702 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.36 34.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.89 101.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.445 ' O ' ' N ' ' A' ' 33' ' ' LEU . 6.5 m-20 49.05 24.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.752 HG23 ' O ' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 38.56 31.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' ASN . 1.1 mt 41.89 65.18 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.428 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.8 mtm180 167.84 -31.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.428 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 19.7 pt-20 43.21 65.52 0.95 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -112.94 0.59 15.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 110.407 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.633 ' CE3' HD22 ' A' ' 38' ' ' LEU . 1.5 p-90 -75.0 0.34 16.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 108.022 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.633 HD22 ' CE3' ' A' ' 37' ' ' TRP . 3.3 mm? -81.41 -32.75 32.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.627 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.1 pt -101.79 -54.97 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . 0.627 ' CD1' ' C ' ' A' ' 39' ' ' ILE . 35.7 p90 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.994 -179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -87.75 -46.25 9.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 109.335 179.953 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.64 -81.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.974 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.669 ' C ' HG13 ' A' ' 32' ' ' VAL . 49.7 p30 -138.21 13.17 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.678 HG23 ' O ' ' A' ' 32' ' ' VAL . 1.3 m 61.0 15.24 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.68 -56.69 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.646 ' HB3' HG23 ' A' ' 36' ' ' THR . 1.7 mtt-85 -56.29 -37.41 69.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.503 ' HA ' HD13 ' A' ' 38' ' ' LEU . 6.4 pt-20 48.56 34.14 4.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.342 179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.646 HG23 ' HB3' ' A' ' 34' ' ' ARG . 1.8 p -71.25 -16.96 62.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.398 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.602 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.4 OUTLIER -93.02 -16.84 24.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 108.002 179.986 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.697 ' N ' HD12 ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.51 -43.78 8.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.462 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.1 pp -72.59 -34.62 48.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.957 179.946 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . 0.721 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.721 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 87.97 33.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -46.39 101.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.571 ' O ' HG22 ' A' ' 32' ' ' VAL . 1.0 OUTLIER 54.29 18.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.965 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . 0.575 HG11 ' HE1' ' A' ' 37' ' ' TRP . 2.4 m 45.88 20.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.469 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.7 OUTLIER 68.72 -59.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.266 179.939 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . 0.522 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.3 tpt85 -61.31 -37.62 83.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.946 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.854 ' CB ' HD23 ' A' ' 38' ' ' LEU . 6.1 pt-20 48.81 36.79 8.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 0.9 OUTLIER -65.96 -20.99 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.419 179.965 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.575 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -86.23 -8.58 57.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.854 HD23 ' CB ' ' A' ' 35' ' ' GLU . 2.6 mm? -93.99 -18.22 22.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.535 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.3 -45.05 10.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . 0.552 ' O ' ' CD2' ' A' ' 40' ' ' TYR . 21.6 p90 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.972 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -178.03 37.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.14 -20.73 59.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 68.0 m-80 -70.26 -37.99 75.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 55.8 t -79.83 -9.52 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.675 ' O ' HD13 ' A' ' 33' ' ' LEU . 1.8 tm? -61.19 -29.53 69.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -115.69 -25.24 7.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . 0.509 ' HB3' HD21 ' A' ' 38' ' ' LEU . 2.4 mm-40 62.38 39.37 12.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.51 34.95 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.385 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 37' ' ' TRP . . . . . 0.537 ' C ' HD13 ' A' ' 38' ' ' LEU . 0.5 OUTLIER -143.15 10.61 1.73 Allowed 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . 0.647 ' N ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.08 -0.26 1.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.0 pt -104.47 -47.2 9.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 13.7 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.974 -179.997 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.52 66.53 2.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.327 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.486 ' O ' ' CG ' ' A' ' 4' ' ' GLU . 2.1 pt? -174.08 174.59 2.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.13 . . . . 0.0 109.25 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 0.486 ' CG ' ' O ' ' A' ' 3' ' ' LEU . 7.3 pt-20 47.26 -173.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.318 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.414 ' O ' ' C ' ' A' ' 6' ' ' THR . 0.4 OUTLIER 62.06 177.85 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.272 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.414 ' C ' ' O ' ' A' ' 5' ' ' LEU . 0.3 OUTLIER 37.51 58.88 1.28 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 110.451 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.401 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 11.5 mmmt -63.17 176.82 0.69 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 109.336 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' LYS . . . 66.27 126.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -140.47 13.8 2.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 110.293 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 4.3 ptpt -114.91 -37.01 4.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 14.1 m80 66.71 131.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.614 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.1 p -177.92 130.74 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.437 1.085 . . . . 0.0 109.347 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 65.8 49.39 1.7 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.581 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.4 t-20 -92.74 37.64 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.724 ' CD1' HD22 ' A' ' 21' ' ' LEU . 56.8 m-85 -52.31 171.91 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 110.969 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . 0.41 ' O ' ' CB ' ' A' ' 17' ' ' MET . 0.1 OUTLIER -78.51 70.63 4.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.41 ' CB ' ' O ' ' A' ' 16' ' ' MET . 5.6 mtp 76.41 -54.75 0.59 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.103 . . . . 0.0 111.01 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.1 p30 178.41 105.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 11.6 p -111.97 60.53 0.62 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 0.0 110.439 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 20.1 mt-30 57.94 55.73 5.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 110.32 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.748 HD12 ' N ' ' A' ' 22' ' ' THR . 4.3 pp -119.55 -50.5 2.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.748 ' N ' HD12 ' A' ' 21' ' ' LEU . 3.2 m -76.78 85.58 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.357 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.8 -175.5 5.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.683 ' HD3' HG22 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -79.48 -156.95 0.12 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.23 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.683 HG22 ' HD3' ' A' ' 24' ' ' ARG . 3.5 m -85.51 48.74 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.269 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.427 ' CB ' ' O ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER 82.61 29.41 0.11 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.404 ' C ' ' O ' ' A' ' 26' ' ' LYS . 4.0 m-20 40.3 30.61 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 26' ' ' LYS . . . -76.5 -10.43 59.39 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.171 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.585 ' HB2' ' NH1' ' A' ' 24' ' ' ARG . . . -71.13 -50.78 29.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.6 -83.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.725 ' O ' HG22 ' A' ' 32' ' ' VAL . 1.2 m-20 -138.28 22.17 2.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.725 HG22 ' O ' ' A' ' 31' ' ' ASN . 2.5 m 50.19 20.57 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.098 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.418 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.3 OUTLIER 69.79 -59.91 0.49 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.4 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -61.23 -30.11 70.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.256 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.675 ' HA ' HD23 ' A' ' 38' ' ' LEU . 13.9 pt-20 43.94 35.48 1.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 110.287 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.449 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 11.0 m -63.09 -22.6 66.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 110.417 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.973 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.15 22.91 4.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 108.01 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.973 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -141.06 -44.71 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.453 HG23 ' HG3' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -68.24 -39.46 81.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . 0.436 ' C ' ' O ' ' A' ' 39' ' ' ILE . 9.2 p90 -34.47 142.12 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.987 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.9 141.26 18.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 73.81 -60.96 0.51 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 30.7 p -129.15 174.47 9.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 110.399 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -168.45 58.19 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -104.83 68.66 0.84 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.097 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 78.2 t -143.08 101.94 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.272 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.551 ' HE2' ' CD2' ' A' ' 51' ' ' HIS . 0.0 OUTLIER -152.95 154.99 36.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 13.3 ptmt -58.78 119.99 8.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.504 HD13 ' HA ' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -44.33 164.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . 0.467 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.3 OUTLIER 64.0 112.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.551 ' CD2' ' HE2' ' A' ' 47' ' ' LYS . 1.7 p80 -170.15 -41.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.61 -179.91 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -116.01 -179.64 3.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.103 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.1 mmmt -46.67 -64.08 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 59.9 t 66.12 101.86 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.343 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -129.99 -150.15 0.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 110.3 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 9.2 mtmt -41.21 122.61 1.86 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -174.24 104.56 0.11 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.61 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 72.33 -59.32 0.56 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.565 1.166 . . . . 0.0 110.325 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.12 123.01 33.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 25.0 mmtm -44.84 165.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -119.94 170.41 9.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.953 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -136.59 171.69 14.12 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 0.0 109.259 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.486 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 10.5 pt20 -84.11 -167.03 1.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 70.47 16.87 6.98 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.5 pt -100.97 -109.79 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.254 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 86.5 t60 -130.7 51.91 2.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.607 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.7 mt-30 -141.17 135.15 30.52 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 110.332 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.3 mt 67.98 177.66 0.25 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.282 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.87 80.75 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 10.9 p -172.6 80.43 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 110.037 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.472 ' O ' ' CG ' ' A' ' 72' ' ' LYS . 25.1 t -103.22 -10.4 9.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.487 1.117 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.472 ' CG ' ' O ' ' A' ' 71' ' ' VAL . 2.3 mtpt -164.87 117.23 1.22 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.5 mmt -40.98 -40.52 1.43 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 110.968 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 16.2 mt-10 54.19 172.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -48.11 174.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 110.322 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 62.13 82.9 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 110.284 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.41 ' HG3' ' N ' ' A' ' 78' ' ' LEU . 1.0 OUTLIER -131.18 144.71 51.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 109.341 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.41 ' N ' ' HG3' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -112.29 163.12 14.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.248 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 6.4 p30 -171.88 -39.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.552 1.157 . . . . 0.0 109.314 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 37.8 t0 -100.05 -58.87 1.82 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 109.257 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 2.5 tm0? 53.58 97.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.279 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -166.73 150.39 6.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -171.46 118.12 0.44 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 46.8 p -149.43 101.79 3.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 110.393 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.544 ' H ' HD23 ' A' ' 85' ' ' LEU . 1.2 pt? -111.28 -10.96 14.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.291 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 31.1 m -114.8 55.34 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.465 ' C ' ' N ' ' A' ' 89' ' ' ALA . 0.5 OUTLIER -132.82 174.23 10.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.081 . . . . 0.0 109.313 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.428 ' HG ' ' O ' ' A' ' 87' ' ' ASP . 0.7 OUTLIER 37.7 31.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.554 1.159 . . . . 0.0 109.307 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.465 ' N ' ' C ' ' A' ' 87' ' ' ASP . . . -155.88 -69.39 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 2.4 tttp -91.08 104.49 17.06 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.425 ' O ' ' CB ' ' A' ' 92' ' ' GLN . 1.3 t -112.05 -8.16 14.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.382 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.425 ' CB ' ' O ' ' A' ' 91' ' ' THR . 3.0 mt-30 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 110.309 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 4.1 ptt180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.259 -0.274 . . . . 0.0 110.259 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.1 ttmt 69.41 147.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.506 HD12 HD12 ' A' ' 5' ' ' LEU . 0.7 OUTLIER -157.02 176.74 12.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.339 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -116.81 152.09 35.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.265 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.506 HD12 HD12 ' A' ' 3' ' ' LEU . 0.3 OUTLIER -177.14 145.49 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.298 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 34.6 p 39.51 87.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.385 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.6 mtpm? -63.17 -66.42 0.54 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.105 . . . . 0.0 109.293 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -176.56 126.74 0.18 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -140.53 13.89 2.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.25 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.95 -37.13 4.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.99 175.52 3.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.601 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.9 p -175.98 130.09 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -147.59 60.36 1.15 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 109.583 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.8 t30 175.56 40.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.451 1.094 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.563 ' CE1' ' HG2' ' A' ' 17' ' ' MET . 49.0 p90 -69.62 172.63 7.12 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 111.002 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 2.3 mtm -64.31 87.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.563 ' HG2' ' CE1' ' A' ' 15' ' ' PHE . 3.4 mtm -76.01 -39.36 55.87 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.996 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.453 ' HA ' HD21 ' A' ' 21' ' ' LEU . 1.5 m-20 -115.4 77.61 1.1 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.4 t -73.42 -37.7 65.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.375 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -171.46 74.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 110.308 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.453 HD21 ' HA ' ' A' ' 18' ' ' ASP . 1.3 pp -151.32 92.41 1.78 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.271 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 39.9 p -139.25 -56.75 0.59 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.124 . . . . 0.0 110.392 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.406 ' HB2' ' CB ' ' A' ' 27' ' ' ASN . 0.5 OUTLIER -67.55 -177.29 0.72 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.301 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -135.35 -168.02 2.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 110.301 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.821 HG21 HD11 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -78.02 7.15 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.485 ' HD3' HG13 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -125.92 30.21 5.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.728 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 10.6 m-20 -138.04 73.96 1.46 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.728 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 86.41 -9.98 0.68 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.28 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -88.78 -51.52 5.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.533 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 56.96 17.95 3.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 109.253 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.647 ' HA ' HG22 ' A' ' 25' ' ' VAL . 0.9 OUTLIER 84.17 12.02 0.35 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.328 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.678 ' O ' HG23 ' A' ' 32' ' ' VAL . 0.8 OUTLIER 53.7 18.67 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.474 1.109 . . . . 0.0 109.266 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.405 ' O ' ' HG2' ' A' ' 35' ' ' GLU . 1.5 tt 70.26 -58.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.333 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.465 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER -52.11 -37.0 52.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.698 ' HB2' HD23 ' A' ' 38' ' ' LEU . 17.2 pt-20 45.11 62.22 2.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.475 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 1.0 OUTLIER -106.33 -5.92 18.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.38 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.643 ' HE1' HG11 ' A' ' 32' ' ' VAL . 2.5 m95 -93.0 -25.46 17.96 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.001 -1.111 . . . . 0.0 108.001 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.821 HD11 HG21 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -80.94 -38.5 27.67 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.265 -180.0 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.475 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.3 pp -80.05 -37.53 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 109.322 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER 56.4 111.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER 69.88 145.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -156.97 -48.57 0.07 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.407 HG23 ' H ' ' A' ' 43' ' ' THR . 82.4 p -39.2 -48.52 1.78 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 0.0 110.44 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -40.87 101.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.278 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.659 ' O ' HD12 ' A' ' 45' ' ' LEU . 1.3 pp -82.43 56.21 3.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 4.9 m -52.19 -41.45 33.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -169.48 85.66 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.93 134.49 37.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.1 pt -55.53 177.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.105 . . . . 0.0 109.318 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -169.71 -45.09 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.5 ' O ' ' CD2' ' A' ' 51' ' ' HIS . 6.8 t-160 40.24 58.51 2.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.105 . . . . 0.0 109.614 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -116.28 170.5 8.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.445 ' C ' ' CG1' ' A' ' 54' ' ' VAL . 5.1 mmtt -67.94 -66.22 0.59 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.614 ' O ' HG22 ' A' ' 54' ' ' VAL . 0.2 OUTLIER 40.55 85.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . 0.424 ' NH1' ' HB3' ' A' ' 55' ' ' ARG . 5.6 mmm180 -91.68 82.57 5.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.285 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 33.4 mttt -60.22 166.47 2.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.318 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 41.2 84.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 109.548 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 6.9 pt20 -92.19 48.28 1.4 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 0.0 110.317 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.5 155.75 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.465 1.103 . . . . 0.0 110.324 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -167.68 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.289 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 35.1 m-85 -133.1 115.25 14.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -145.69 158.12 43.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.68 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 89.7 mt-30 -47.26 -66.23 0.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.68 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 83.68 100.61 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 1.1 pt -131.88 -105.85 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 40.49 61.96 1.47 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.601 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . 1.04 ' O ' HD12 ' A' ' 68' ' ' LEU . 23.6 mt-30 -81.72 57.0 3.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.324 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 1.04 HD12 ' O ' ' A' ' 67' ' ' GLN . 0.2 OUTLIER 39.84 75.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.3 mtt85 -122.01 58.95 1.01 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 2.4 m -171.35 55.15 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.972 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 7.8 m -66.98 -10.64 12.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.302 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -173.38 112.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.302 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -46.09 130.54 10.11 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.125 . . . . 0.0 110.982 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -98.16 143.54 28.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 110.306 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -138.77 170.4 16.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -80.91 59.18 3.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 110.282 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.492 ' O ' ' N ' ' A' ' 79' ' ' ASN . 0.1 OUTLIER -157.01 177.54 11.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.413 ' HG ' ' C ' ' A' ' 77' ' ' LYS . 0.9 OUTLIER 62.26 -77.37 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 179.943 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . 0.492 ' N ' ' O ' ' A' ' 77' ' ' LYS . 63.0 t30 41.87 29.18 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.282 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . 0.407 ' N ' ' C ' ' A' ' 78' ' ' LEU . 67.7 m-20 59.52 91.05 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 31.4 tt0 -99.28 79.33 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.315 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -148.27 114.81 5.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 109.268 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 7.4 p30 -172.32 116.86 0.35 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.797 ' O ' HD23 ' A' ' 85' ' ' LEU . 2.4 p -47.49 -27.11 1.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.417 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.797 HD23 ' O ' ' A' ' 84' ' ' THR . 0.3 OUTLIER 163.99 -29.38 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.665 HG22 HD12 ' A' ' 85' ' ' LEU . 0.8 OUTLIER -128.29 -104.93 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.302 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.481 ' H ' HG23 ' A' ' 86' ' ' VAL . 2.5 p-10 43.04 88.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.525 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.9 OUTLIER -147.44 20.11 1.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.112 . . . . 0.0 109.26 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.525 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 72.76 60.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.117 . . . . 0.0 109.279 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.0 -39.16 91.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.278 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 18.4 p -104.53 -10.55 17.55 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.365 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 16.3 pt20 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 110.304 -179.992 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.51 170.03 0.27 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 109.246 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -104.08 177.5 4.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -103.62 175.04 5.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.295 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -61.37 178.54 0.28 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.34 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.401 HG23 ' O ' ' A' ' 6' ' ' THR . 9.7 t -96.86 117.3 30.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 110.415 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.25 -172.51 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.545 1.153 . . . . 0.0 109.303 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.37 155.29 0.23 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.459 ' C ' ' N ' ' A' ' 11' ' ' HIS . 3.7 mm-40 -139.98 90.18 2.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 110.278 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.439 ' NZ ' ' CB ' ' A' ' 10' ' ' LYS . 1.0 OUTLIER 38.69 30.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.286 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.459 ' N ' ' C ' ' A' ' 9' ' ' GLU . 2.4 m80 -73.33 90.14 1.63 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.125 . . . . 0.0 109.607 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -127.67 6.72 3.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.265 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 31.9 m80 -101.35 -160.53 0.8 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.531 1.144 . . . . 0.0 109.62 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 8.4 p-10 40.57 45.25 1.93 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -130.05 -46.91 1.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 111.035 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.8 mmt -37.94 -61.51 0.64 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 111.026 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -120.83 -57.21 1.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.968 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.459 ' H ' HD23 ' A' ' 21' ' ' LEU . 4.3 t70 72.79 121.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.322 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.411 ' C ' ' O ' ' A' ' 18' ' ' ASP . 5.3 p 37.92 56.14 1.6 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.408 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -170.0 -41.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 110.269 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.459 HD23 ' H ' ' A' ' 18' ' ' ASP . 1.4 pp -45.47 -56.49 5.0 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.34 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.42 HG22 ' O ' ' A' ' 21' ' ' LEU . 14.8 t 40.71 28.81 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.085 . . . . 0.0 110.389 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.42 ' N ' ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -144.4 160.64 40.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.3 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -133.46 155.45 49.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.306 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.407 HG22 ' O ' ' A' ' 25' ' ' VAL . 5.0 p 39.27 68.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.493 ' CB ' ' HB2' ' A' ' 30' ' ' ALA . 0.0 OUTLIER 72.13 -66.23 0.31 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.675 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 53.0 m-20 -170.22 37.56 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.675 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 82.35 -9.34 1.18 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.31 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -178.0 -48.68 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.493 ' HB2' ' CB ' ' A' ' 26' ' ' LYS . . . 64.03 -80.73 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.721 ' C ' HG13 ' A' ' 32' ' ' VAL . 80.9 m-20 -138.29 13.44 2.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 109.344 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.721 HG13 ' C ' ' A' ' 31' ' ' ASN . 1.1 m 65.23 9.62 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.442 ' O ' ' CD ' ' A' ' 35' ' ' GLU . 1.6 tp 81.57 -48.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.699 ' HB3' HG23 ' A' ' 36' ' ' THR . 23.2 mmt180 -65.35 -42.32 92.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 110.308 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.991 ' HA ' HD23 ' A' ' 38' ' ' LEU . 0.3 OUTLIER 57.7 35.91 26.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.273 179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.699 HG23 ' HB3' ' A' ' 34' ' ' ARG . 12.6 p -74.34 -25.24 59.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 0.0 110.374 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.689 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.0 OUTLIER -93.56 -4.84 50.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 108.029 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.991 HD23 ' HA ' ' A' ' 35' ' ' GLU . 3.3 mm? -93.73 -25.5 17.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 8.8 pt -82.19 -35.44 13.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.29 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER 56.58 108.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 0.0 110.992 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.17 -26.86 2.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.305 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 2.5 t30 61.45 102.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.309 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 77.5 m -44.02 156.01 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.135 . . . . 0.0 110.435 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.0 ptmt -155.54 78.2 1.0 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.284 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -76.85 57.68 1.35 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.547 HG22 ' O ' ' A' ' 46' ' ' VAL . 6.0 p -129.86 54.98 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.37 101.53 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 109.332 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.4 mtpt -54.14 115.94 2.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.15 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.435 ' N ' HD13 ' A' ' 49' ' ' ILE . 0.0 OUTLIER -61.22 -172.15 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -100.78 -42.11 6.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 40.94 63.85 1.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.594 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 47.89 93.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.53 -80.87 0.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.312 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 31.7 m -81.95 54.0 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.294 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -131.29 86.53 2.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.8 mmtm -80.94 72.47 7.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 52.7 100.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 109.556 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -64.89 143.87 57.66 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.264 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.07 138.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 110.276 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.7 49.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -168.99 158.43 8.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.112 . . . . 0.0 110.985 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.611 ' H ' HD23 ' A' ' 62' ' ' LEU . 1.5 pt? -108.48 -176.37 3.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.281 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.56 113.07 20.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.2 14.44 7.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.128 . . . . 0.0 109.309 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.651 HG22 ' N ' ' A' ' 66' ' ' HIS . 46.6 mm -91.13 -107.8 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.651 ' N ' HG22 ' A' ' 65' ' ' ILE . 38.8 m80 -69.34 94.56 0.73 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.606 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -109.54 176.12 5.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.266 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -92.5 166.62 12.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.132 . . . . 0.0 109.249 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 179.54 166.15 1.1 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.58 171.13 14.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.991 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 7.8 p -104.44 17.49 5.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 6.8 mttt 65.77 161.59 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.353 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.6 mmm -47.56 175.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.141 . . . . 0.0 110.987 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 -125.69 169.61 12.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -81.51 174.81 11.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.543 1.152 . . . . 0.0 110.291 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.3 ptp180 -148.22 125.59 11.6 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.493 ' O ' ' N ' ' A' ' 79' ' ' ASN . 5.6 mtmt -148.13 -169.75 3.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 0.0 109.327 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.453 ' HG ' ' C ' ' A' ' 77' ' ' LYS . 1.8 mt 66.87 -63.93 0.26 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . 0.493 ' N ' ' O ' ' A' ' 77' ' ' LYS . 53.0 p-10 -70.46 57.99 0.18 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . 0.413 ' N ' ' O ' ' A' ' 78' ' ' LEU . 1.5 m-20 56.12 104.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -169.78 51.23 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.091 . . . . 0.0 110.268 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . 0.401 ' O ' ' O ' ' A' ' 83' ' ' ASN . . . -175.86 -176.02 0.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . 0.401 ' O ' ' O ' ' A' ' 82' ' ' ALA . 25.6 m120 60.65 150.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 53.1 p -110.59 -100.97 0.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 110.347 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.655 ' H ' HD23 ' A' ' 85' ' ' LEU . 1.9 pt? -103.09 -11.08 18.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.661 ' O ' HG12 ' A' ' 86' ' ' VAL . 81.5 t 42.11 52.88 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.27 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -122.31 88.81 3.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.536 1.147 . . . . 0.0 109.314 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -147.07 20.15 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -172.07 -67.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.099 . . . . 0.0 109.28 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.91 142.87 31.12 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.593 ' O ' HG23 ' A' ' 91' ' ' THR . 8.9 t -171.9 60.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.374 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 5.2 mtm180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -171.11 120.92 0.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 14.3 tp 57.9 107.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.72 118.14 2.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 110.306 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -174.73 121.53 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.534 ' O ' ' C ' ' A' ' 7' ' ' LYS . 9.4 t -91.23 52.88 2.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.098 . . . . 0.0 110.428 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.534 ' C ' ' O ' ' A' ' 6' ' ' THR . 0.9 OUTLIER 28.62 66.79 0.09 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -40.64 -55.53 2.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.437 1.086 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.501 ' O ' ' C ' ' A' ' 10' ' ' LYS . 2.9 mt-10 49.96 86.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 110.246 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.501 ' C ' ' O ' ' A' ' 9' ' ' GLU . 11.3 mtmm 32.38 40.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.461 ' N ' ' O ' ' A' ' 9' ' ' GLU . 95.2 m-70 61.06 62.24 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.561 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 9' ' ' GLU . 10.9 t -152.06 120.28 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 109.329 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.7 t-160 -87.75 -73.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.563 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER 177.82 105.6 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.286 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER 178.86 -44.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 111.04 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 8.3 ptm -97.98 58.25 1.35 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 0.0 111.02 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -155.89 -90.99 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 110.983 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER 173.78 116.63 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.462 HG23 ' O ' ' A' ' 19' ' ' THR . 14.0 t -143.87 41.96 1.43 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 110.387 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 174.94 -65.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.261 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.403 ' O ' ' C ' ' A' ' 22' ' ' THR . 0.3 OUTLIER -160.5 -52.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 109.245 -179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.403 ' C ' ' O ' ' A' ' 21' ' ' LEU . 1.5 m 38.16 90.65 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.561 1.163 . . . . 0.0 110.389 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.29 159.68 9.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.29 156.71 38.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 110.306 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.451 ' O ' ' N ' ' A' ' 29' ' ' ALA . 71.1 t 40.9 69.06 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 29.8 tptt 40.46 44.76 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.557 1.161 . . . . 0.0 109.35 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.624 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 38.5 t30 59.63 49.76 8.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.289 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.696 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 78.55 -3.1 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 109.288 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.696 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 84.32 32.88 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.92 101.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.582 ' O ' ' N ' ' A' ' 35' ' ' GLU . 2.7 m-20 50.03 24.62 1.42 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.702 HG22 ' O ' ' A' ' 32' ' ' VAL . 3.2 p 38.26 28.28 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 109.278 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.517 ' N ' ' O ' ' A' ' 31' ' ' ASN . 26.8 tp 64.96 -67.38 0.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.543 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.56 -10.94 60.23 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.148 . . . . 0.0 110.337 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.723 ' HB2' HD23 ' A' ' 38' ' ' LEU . 13.3 pt-20 45.11 56.79 5.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.151 . . . . 0.0 110.304 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 5.6 p -61.05 -22.88 65.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 110.394 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 1.017 ' C ' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.39 32.42 1.36 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 0.0 107.961 -179.953 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 1.017 HD22 ' C ' ' A' ' 37' ' ' TRP . 2.8 mm? -140.68 -46.64 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.126 . . . . 0.0 109.334 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -71.03 -26.91 28.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -55.22 165.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.12 -163.99 0.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -140.67 -47.59 0.42 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.333 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.443 ' O ' ' CG ' ' A' ' 44' ' ' LYS . 13.0 p -96.48 150.46 20.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 110.421 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.443 ' CG ' ' O ' ' A' ' 43' ' ' THR . 5.4 mtmp? -154.52 104.23 2.54 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -122.1 60.37 0.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.581 HG13 ' O ' ' A' ' 46' ' ' VAL . 12.5 p -170.58 94.16 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.8 -12.04 22.65 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.09 88.79 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.514 HD13 ' HA ' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -44.49 164.29 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.084 . . . . 0.0 109.294 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . 0.465 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -101.34 -42.69 6.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.301 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 40.44 56.0 2.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 62.54 93.54 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.141 . . . . 0.0 109.283 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.03 -80.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 35.8 m -82.55 53.35 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.325 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -140.7 78.18 1.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 110.29 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 2.5 mmtt -75.37 177.21 6.78 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.319 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 9.3 p-80 -137.82 60.12 1.64 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.626 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 22.8 pt20 -173.16 172.7 3.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 9.0 ptp85 -144.92 120.54 10.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 110.283 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.9 130.61 37.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 18.5 t80 -173.71 110.28 0.17 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.515 HD23 ' N ' ' A' ' 62' ' ' LEU . 0.1 OUTLIER -112.73 -44.1 3.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 109.274 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.689 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 5.3 mt-30 -133.66 -79.14 0.47 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 110.308 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.689 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 83.49 100.38 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.613 HG22 ' N ' ' A' ' 66' ' ' HIS . 52.0 mt -132.15 -110.6 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.613 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.0 OUTLIER -132.25 48.09 2.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.586 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 3.0 mp0 51.55 177.34 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 110.269 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 9.9 mt -85.09 62.72 7.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 109.331 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 21.0 ptt180 178.49 162.92 0.71 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -145.48 42.6 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 110.041 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.659 HG12 ' O ' ' A' ' 71' ' ' VAL . 78.3 t 60.51 16.23 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.478 ' CG ' ' O ' ' A' ' 71' ' ' VAL . 0.5 OUTLIER -165.1 63.87 0.12 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.277 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.32 59.72 0.58 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 111.034 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 175.79 42.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -100.15 119.15 37.88 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 6.3 ptt-85 -92.1 142.81 27.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.319 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.662 ' C ' HD23 ' A' ' 78' ' ' LEU . 0.0 OUTLIER -168.52 149.7 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.294 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.662 HD23 ' C ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER -155.88 -46.82 0.08 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 24.1 m-80 -86.09 48.82 1.67 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.322 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 8.7 t70 70.8 -65.14 0.35 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.275 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -166.04 151.74 8.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.293 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . 55.38 -179.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 8.5 m-20 -87.55 -88.78 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 109.269 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 31.1 p 41.11 87.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.379 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 2.9 pp -114.04 -10.85 12.81 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 109.266 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.546 HG22 ' O ' ' A' ' 86' ' ' VAL . 1.5 p -153.31 76.26 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.294 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 27.8 p-10 177.53 63.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.41 -30.61 71.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -177.99 83.31 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.316 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 24.6 mmtp 66.21 -171.13 0.19 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.688 ' O ' HG23 ' A' ' 91' ' ' THR . 12.3 t -116.4 55.39 0.81 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 110.45 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 110.274 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.484 ' O ' ' CB ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.484 ' CB ' ' O ' ' A' ' 1' ' ' ARG . 0.0 OUTLIER 86.64 149.75 0.06 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -166.17 178.73 6.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.309 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 17.9 pt-20 -103.68 171.86 7.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 110.293 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -172.75 155.13 3.15 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -114.87 106.84 14.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.453 1.096 . . . . 0.0 110.417 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 11.9 ptmt -63.26 178.8 0.48 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.513 1.133 . . . . 0.0 109.275 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -86.57 75.5 9.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -92.71 25.2 3.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 110.271 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.45 -39.02 5.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 47.3 t-80 40.94 90.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.586 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.557 ' O ' HG23 ' A' ' 12' ' ' VAL . 27.0 m -130.02 83.45 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -101.85 61.11 0.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.566 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -96.06 26.66 4.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.12 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.416 ' O ' ' N ' ' A' ' 17' ' ' MET . 2.9 t80 -54.92 138.26 43.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.098 . . . . 0.0 110.943 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -37.97 97.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 110.982 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.46 ' CG ' ' N ' ' A' ' 18' ' ' ASP . 5.1 ptt? -60.64 -49.02 79.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.138 . . . . 0.0 110.975 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.46 ' N ' ' CG ' ' A' ' 17' ' ' MET . 0.6 OUTLIER 40.81 80.61 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.299 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 59.8 p -79.18 -33.87 43.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 110.42 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 168.94 72.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 0.0 110.339 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.428 ' CD2' ' OD2' ' A' ' 18' ' ' ASP . 0.4 OUTLIER -46.7 -68.6 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 109.324 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.4 ' C ' ' O ' ' A' ' 21' ' ' LEU . 1.4 m 38.13 90.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.389 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.66 165.99 4.62 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.288 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.415 ' O ' ' C ' ' A' ' 25' ' ' VAL . 63.3 mtm180 -142.4 157.89 44.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.291 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.434 HG22 ' O ' ' A' ' 25' ' ' VAL . 3.5 p 38.67 70.58 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 71.26 -75.26 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.652 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 14.3 t-20 -171.8 77.06 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.698 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 81.07 -3.54 1.74 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.698 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.2 36.79 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -50.29 102.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.475 1.109 . . . . 0.0 109.262 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' HG13 ' A' ' 32' ' ' VAL . 0.4 OUTLIER 57.88 17.68 4.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.709 ' O ' HG23 ' A' ' 32' ' ' VAL . 0.8 OUTLIER 52.81 19.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.267 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 70.5 -58.72 0.54 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.46 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 12.9 mmp_? -53.28 -35.99 60.67 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.556 ' CA ' HD23 ' A' ' 38' ' ' LEU . 10.0 pt-20 44.82 65.03 1.17 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 110.305 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -106.82 -10.73 15.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 110.42 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.639 ' HE1' HG11 ' A' ' 32' ' ' VAL . 1.0 OUTLIER -93.22 -11.84 31.67 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.666 ' N ' HD22 ' A' ' 38' ' ' LEU . 0.3 OUTLIER -93.59 -49.85 5.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.446 1.091 . . . . 0.0 109.261 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pp -86.54 5.07 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.7 p90 -51.02 160.17 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 111.014 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.37 -157.28 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -142.78 -55.68 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.466 HG23 ' N ' ' A' ' 44' ' ' LYS . 3.1 t -172.47 -52.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.466 ' N ' HG23 ' A' ' 43' ' ' THR . 0.0 OUTLIER 52.38 89.53 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 109.302 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.457 ' HB2' ' CE ' ' A' ' 47' ' ' LYS . 0.6 OUTLIER -103.69 61.98 0.76 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.296 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.55 ' O ' HG23 ' A' ' 46' ' ' VAL . 35.7 m -66.64 73.85 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.419 1.074 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.457 ' CE ' ' HB2' ' A' ' 45' ' ' LEU . 0.6 OUTLIER -75.85 145.48 40.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.95 105.95 0.31 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.426 ' O ' ' N ' ' A' ' 51' ' ' HIS . 1.8 pt -61.77 -178.04 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 10.1 t70 70.13 -65.21 0.33 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.103 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.426 ' N ' ' O ' ' A' ' 49' ' ' ILE . 72.5 t60 44.15 71.25 0.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 109.589 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -40.51 155.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.91 -80.02 0.44 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.293 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.402 ' O ' HG13 ' A' ' 54' ' ' VAL . 4.3 p -171.24 99.07 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.71 51.52 0.74 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.277 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.49 174.91 5.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.286 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 82.9 t60 67.07 90.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.613 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 42.0 mt-30 -94.11 172.52 8.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.466 1.104 . . . . 0.0 110.307 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 2.1 ttt-85 -48.65 167.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 110.303 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.1 177.62 7.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -165.9 161.09 17.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.988 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -138.46 153.28 48.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.402 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 2.6 pt20 -82.48 145.13 29.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.576 1.172 . . . . 0.0 110.268 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.402 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.63 95.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.097 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.624 HG22 ' N ' ' A' ' 66' ' ' HIS . 21.8 mt -102.78 -110.07 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.624 ' N ' HG22 ' A' ' 65' ' ' ILE . 23.8 m-70 -131.39 51.27 2.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.58 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -58.48 106.89 0.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.332 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 83.5 mt -83.9 176.38 8.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.122 . . . . 0.0 109.257 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -160.66 154.97 23.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.081 . . . . 0.0 110.26 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 74.6 m 60.51 151.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 110.059 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 10.1 t -102.19 -10.42 9.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.75 68.18 9.11 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 109.289 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -40.87 78.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 110.997 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 15.7 pm0 -119.06 163.5 16.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 110.28 -179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -118.11 171.5 8.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.349 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.46 134.68 52.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 110.345 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.438 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.1 OUTLIER -100.13 163.75 12.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.25 155.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 180.0 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -171.85 -40.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -73.75 148.71 42.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.294 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.401 ' CD ' HG22 ' A' ' 84' ' ' THR . 0.5 OUTLIER 55.33 104.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -106.81 -21.51 13.0 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.152 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -172.23 132.44 0.64 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.272 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.401 HG22 ' CD ' ' A' ' 81' ' ' GLN . 1.6 t -158.84 66.63 0.43 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.389 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.655 ' H ' HD23 ' A' ' 85' ' ' LEU . 0.4 OUTLIER -111.87 -11.0 13.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.313 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.418 ' C ' ' O ' ' A' ' 85' ' ' LEU . 7.0 m 38.73 32.37 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.484 ' O ' ' N ' ' A' ' 89' ' ' ALA . 1.6 t70 -84.43 -169.02 2.41 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.919 HD12 ' O ' ' A' ' 88' ' ' LEU . 1.2 pp 41.62 24.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.484 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . -81.31 -45.28 16.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 11.1 mttt 66.02 159.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.605 ' O ' HG23 ' A' ' 91' ' ' THR . 15.0 t -174.13 102.74 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 110.362 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.513 ' CB ' ' O ' ' A' ' 91' ' ' THR . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.283 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 4.0 mpp_? . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.297 -0.26 . . . . 0.0 110.297 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.5 mttt -82.67 173.97 11.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 66.7 128.26 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 -129.26 68.44 1.41 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.25 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -159.67 -63.17 0.07 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.419 ' O ' ' N ' ' A' ' 8' ' ' ALA . 2.8 t -126.31 50.95 1.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.372 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.5 ptmm? -70.12 61.0 0.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 109.321 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 6' ' ' THR . . . -143.43 67.8 1.29 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 33.7 mt-10 -91.37 17.3 8.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 0.0 110.269 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.86 -37.29 4.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 67.99 130.7 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.486 1.116 . . . . 0.0 109.595 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.619 HG23 ' N ' ' A' ' 13' ' ' HIS . 11.4 m -128.11 -143.83 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.619 ' N ' HG23 ' A' ' 12' ' ' VAL . 0.3 OUTLIER 77.29 157.48 0.18 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.622 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . 0.512 ' CB ' ' O ' ' A' ' 13' ' ' HIS . 6.0 t-20 83.37 -5.72 1.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.292 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.598 ' CE2' ' O ' ' A' ' 13' ' ' HIS . 0.9 OUTLIER -155.77 53.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.973 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.2 mtp -118.67 -35.37 3.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 110.944 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -42.77 -38.35 2.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.523 1.139 . . . . 0.0 111.053 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -150.13 98.95 2.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 69.4 p -80.22 60.89 3.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 110.401 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.459 ' O ' ' C ' ' A' ' 21' ' ' LEU . 1.0 OUTLIER 177.07 -55.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.166 . . . . 0.0 110.295 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.894 ' O ' HD12 ' A' ' 21' ' ' LEU . 3.8 pp 35.7 87.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.249 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.417 ' O ' ' C ' ' A' ' 23' ' ' LYS . 68.4 p -97.89 -33.92 11.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.397 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.417 ' C ' ' O ' ' A' ' 22' ' ' THR . 1.5 tptt 38.52 -139.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.14 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.529 ' CG ' ' N ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -150.45 -142.47 0.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 110.289 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.529 ' N ' ' CG ' ' A' ' 24' ' ' ARG . 4.1 p 43.4 76.34 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.464 1.103 . . . . 0.0 109.336 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.3 OUTLIER 68.63 -62.13 0.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.543 1.152 . . . . 0.0 109.301 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.695 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 40.4 t30 84.43 102.61 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.695 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 85.4 -9.37 0.81 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.474 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -147.88 38.06 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.474 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -34.88 -49.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.733 ' O ' HG22 ' A' ' 32' ' ' VAL . 24.5 m120 -163.35 38.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.733 HG22 ' O ' ' A' ' 31' ' ' ASN . 2.4 m 50.61 20.11 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.419 ' N ' ' C ' ' A' ' 31' ' ' ASN . 2.9 mp 70.34 -57.97 0.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 109.325 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.474 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -61.64 -33.45 73.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.282 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.711 ' HA ' HD23 ' A' ' 38' ' ' LEU . 6.6 pt-20 47.2 36.34 4.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 110.295 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.566 HG22 ' CD2' ' A' ' 37' ' ' TRP . 0.6 OUTLIER -66.45 -22.83 66.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.408 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.936 ' C ' HD22 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.56 28.78 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.936 HD22 ' C ' ' A' ' 37' ' ' TRP . 1.0 OUTLIER -140.97 -46.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.319 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.582 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.3 pt -103.18 -29.58 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.147 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . 0.582 ' CD1' ' O ' ' A' ' 39' ' ' ILE . 2.8 p90 35.77 59.62 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.115 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.69 -86.62 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 22.4 t-20 -163.47 -57.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 15.2 t -104.94 150.9 24.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.362 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.9 pttt -89.9 100.85 13.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.332 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.77 60.77 0.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 0.0 109.305 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 16.9 m -58.52 -32.8 46.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 0.0 109.343 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 67.64 82.82 0.17 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.29 160.66 4.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 109.33 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.468 ' HA ' HD13 ' A' ' 49' ' ' ILE . 0.7 OUTLIER -46.65 164.22 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 1.4 m-20 -102.4 -42.17 6.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 109.358 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 57.46 58.14 3.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.622 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -175.21 171.29 2.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.279 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.0 -82.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.338 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 43.0 t 62.12 64.06 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . 0.527 ' CG ' ' N ' ' A' ' 56' ' ' LYS . 0.2 OUTLIER -128.97 -150.13 0.43 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.265 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.527 ' N ' ' CG ' ' A' ' 55' ' ' ARG . 7.1 pttm -128.54 173.01 10.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.122 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . 0.504 ' O ' ' CG ' ' A' ' 57' ' ' HIS . 33.0 p-80 -99.21 59.98 1.16 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.539 1.149 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 3.2 pt20 -76.78 57.7 1.33 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.581 1.176 . . . . 0.0 110.302 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.63 120.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 31.4 mmtt -45.37 134.33 6.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 18.2 m-85 -74.77 93.91 2.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.094 . . . . 0.0 110.97 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -163.76 171.81 15.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 14.5 pt20 -47.73 107.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.28 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.19 14.13 8.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.349 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 3.7 pt -102.9 -110.02 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 60.4 t60 -74.54 78.34 1.96 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.593 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.4 pp0? -111.47 52.96 0.73 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.305 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 7.6 mt 41.51 85.51 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 109.296 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -129.93 46.01 2.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.516 1.135 . . . . 0.0 110.242 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . 0.439 ' O ' ' N ' ' A' ' 72' ' ' LYS . 23.3 p 50.16 70.79 0.46 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.973 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.569 ' O ' HG23 ' A' ' 71' ' ' VAL . 34.5 m -65.73 75.53 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 70' ' ' SER . 0.2 OUTLIER 41.43 62.6 1.47 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.093 . . . . 0.0 109.295 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -39.84 151.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.996 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 18.9 pt-20 -134.78 51.25 2.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -45.58 167.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 37.8 mtm-85 55.31 88.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.499 ' O ' ' N ' ' A' ' 79' ' ' ASN . 0.1 OUTLIER -114.06 155.29 26.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.494 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.0 OUTLIER 33.53 -96.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.501 1.125 . . . . 0.0 109.258 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . 0.499 ' N ' ' O ' ' A' ' 77' ' ' LYS . 44.4 m-20 45.32 29.71 0.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 109.346 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -81.16 -52.9 6.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 0.0 109.275 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 46.22 73.09 0.19 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 110.348 -179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -66.99 97.62 0.51 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.449 1.093 . . . . 0.0 109.338 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . 0.411 ' C ' ' CG2' ' A' ' 84' ' ' THR . 2.1 t30 -153.24 75.44 1.07 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.254 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.411 ' CG2' ' C ' ' A' ' 83' ' ' ASN . 0.0 OUTLIER 40.22 74.71 0.09 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.374 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.702 ' CD1' HG13 ' A' ' 86' ' ' VAL . 0.4 OUTLIER -176.29 -38.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.702 HG13 ' CD1' ' A' ' 85' ' ' LEU . 2.3 m -109.33 37.87 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.554 1.159 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.493 ' O ' ' N ' ' A' ' 89' ' ' ALA . 17.9 m-20 -129.66 -93.04 0.43 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 1.114 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.591 HD12 ' O ' ' A' ' 88' ' ' LEU . 1.1 pp 38.75 28.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.256 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . 69.84 71.08 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 10.5 mmtt 52.44 -98.37 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 25.1 p -146.39 62.4 1.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.38 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 11.1 mm-40 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 0.0 110.316 179.981 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 25.9 ttp85 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -95.42 130.16 42.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.343 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 55.13 175.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -39.96 -59.42 1.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 110.285 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.581 ' HG ' HG22 ' A' ' 6' ' ' THR . 6.1 tp -145.43 -81.71 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.581 HG22 ' HG ' ' A' ' 5' ' ' LEU . 2.1 t -169.26 125.43 0.9 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.426 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.551 ' O ' ' HB2' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -63.21 127.24 30.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 -179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.551 ' HB2' ' O ' ' A' ' 7' ' ' LYS . . . 173.02 72.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.343 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -92.95 28.77 2.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.27 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -119.36 -42.08 2.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.413 ' O ' ' CD2' ' A' ' 11' ' ' HIS . 46.2 p-80 41.07 74.84 0.09 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.472 1.108 . . . . 0.0 109.608 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -121.51 6.76 5.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -85.73 50.71 2.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.654 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -148.73 -157.65 0.84 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.542 1.151 . . . . 0.0 109.277 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 39.2 p90 -48.26 -28.79 3.28 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 110.976 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . 0.502 ' C ' ' CG ' ' A' ' 17' ' ' MET . 0.4 OUTLIER -38.58 -61.31 0.72 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.978 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.502 ' CG ' ' C ' ' A' ' 16' ' ' MET . 0.0 OUTLIER 176.02 123.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.996 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 15.6 t0 -161.02 81.62 0.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.341 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -177.96 -39.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 110.43 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -141.23 54.14 1.55 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.295 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.641 ' O ' HG22 ' A' ' 22' ' ' THR . 5.3 mt -47.58 -49.33 27.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.641 HG22 ' O ' ' A' ' 21' ' ' LEU . 14.3 t 47.13 31.54 1.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.394 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.4 168.29 2.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.338 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.447 ' NH1' HG23 ' A' ' 25' ' ' VAL . 0.8 OUTLIER -73.88 -154.96 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.283 -179.943 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.447 HG23 ' NH1' ' A' ' 24' ' ' ARG . 22.7 t -83.35 50.63 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.425 ' C ' ' N ' ' A' ' 28' ' ' ALA . 0.1 OUTLIER 72.98 48.54 0.17 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 109.322 -179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.41 ' C ' ' O ' ' A' ' 26' ' ' LYS . 45.4 t30 39.81 32.01 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.425 ' N ' ' C ' ' A' ' 26' ' ' LYS . . . -77.9 -10.37 59.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.457 1.098 . . . . 0.0 109.303 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -83.21 -45.05 14.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.19 -81.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 109.321 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.585 ' C ' HG13 ' A' ' 32' ' ' VAL . 12.4 p30 -138.34 13.44 2.8 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.709 ' O ' HG23 ' A' ' 32' ' ' VAL . 1.0 OUTLIER 57.4 18.02 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 109.273 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.455 ' N ' ' OD1' ' A' ' 31' ' ' ASN . 11.6 tp 77.68 -56.36 0.51 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.3 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.749 ' HB3' HG23 ' A' ' 36' ' ' THR . 0.7 OUTLIER -59.31 -51.14 71.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.29 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.913 ' HA ' HD13 ' A' ' 38' ' ' LEU . 1.1 mt-10 71.32 20.25 5.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.278 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.749 HG23 ' HB3' ' A' ' 34' ' ' ARG . 39.9 p -53.44 -30.05 38.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 110.386 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.911 ' C ' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.07 24.0 4.0 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.996 -1.113 . . . . 0.0 107.996 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.913 HD13 ' HA ' ' A' ' 35' ' ' GLU . 1.6 mp -141.58 -45.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.29 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.1 pt -70.74 -37.62 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 109.266 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 8.0 m-85 53.2 174.36 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 111.009 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.61 -54.36 5.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 30.8 p30 -77.09 62.42 2.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.1 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.441 ' CG2' HD12 ' A' ' 45' ' ' LEU . 10.6 t -80.13 149.23 30.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 110.405 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.6 mttm -56.16 -94.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.441 HD12 ' CG2' ' A' ' 43' ' ' THR . 39.8 mt 40.7 49.88 2.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.698 ' O ' HG23 ' A' ' 46' ' ' VAL . 16.8 m -66.16 74.66 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.557 1.161 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -66.39 144.32 56.6 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.317 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 14.2 ptmt -65.08 129.09 38.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.34 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.476 HD13 ' HA ' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -45.98 164.22 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . 0.459 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.4 OUTLIER 54.89 100.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 109.28 179.948 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 3.2 m-70 -99.57 -75.14 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.617 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -166.45 160.21 15.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.53 50.09 2.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.14 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 23.1 m -96.91 59.53 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.143 . . . . 0.0 109.295 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -118.99 82.67 1.9 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.427 1.079 . . . . 0.0 110.352 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.19 86.82 2.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . 0.413 ' CG ' ' H ' ' A' ' 58' ' ' GLN . 17.9 p-80 -122.89 -124.18 0.26 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.614 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.413 ' H ' ' CG ' ' A' ' 57' ' ' HIS . 0.2 OUTLIER 40.73 78.51 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.328 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 2.9 mtm180 -78.26 166.86 22.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.447 1.092 . . . . 0.0 110.317 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.54 178.37 10.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 25.2 p90 -174.52 131.82 0.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 1.118 . . . . 0.0 111.037 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.786 HD12 ' HG2' ' A' ' 63' ' ' GLN . 0.7 OUTLIER -168.18 169.8 10.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.786 ' HG2' HD12 ' A' ' 62' ' ' LEU . 21.3 pt20 -45.41 169.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.287 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -149.57 20.71 0.92 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 0.0 109.256 -179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.757 HD12 HD21 ' A' ' 68' ' ' LEU . 1.2 pt -68.59 -11.8 15.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 65' ' ' ILE . 54.2 m-70 39.76 -101.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.607 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 8.1 mm-40 -102.25 143.59 31.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 110.252 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.757 HD21 HD12 ' A' ' 65' ' ' ILE . 82.1 mt -88.74 -63.98 1.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.558 1.161 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 64.46 124.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.26 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . 0.422 ' C ' ' N ' ' A' ' 72' ' ' LYS . 49.0 m -154.38 112.94 3.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.999 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.445 ' O ' ' C ' ' A' ' 72' ' ' LYS . 8.3 p -45.89 -25.99 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 109.349 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.445 ' C ' ' O ' ' A' ' 71' ' ' VAL . 0.8 OUTLIER 37.19 -142.07 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . 0.425 ' N ' ' HG3' ' A' ' 72' ' ' LYS . 10.6 mtt 61.11 136.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 110.947 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -67.32 123.22 19.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.581 1.175 . . . . 0.0 110.279 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 9.9 pt20 -46.99 158.96 0.11 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 110.264 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 21.2 ptt180 -165.18 56.33 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.296 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.436 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.2 OUTLIER -98.75 34.16 2.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.436 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -36.75 154.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 5.3 m120 -103.77 -0.54 29.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.299 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 14.0 t0 -156.29 92.86 1.36 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 0.0 109.356 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 76.3 mt-30 -99.94 87.94 3.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.309 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -124.53 64.73 1.09 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.326 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 31.4 p-10 -102.37 83.75 2.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.442 1.089 . . . . 0.0 109.288 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 5.3 m -77.38 -40.58 43.3 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 110.38 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -124.77 -95.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.588 HG13 ' O ' ' A' ' 86' ' ' VAL . 11.4 p -158.23 64.06 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -86.25 85.85 7.34 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.636 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.7 OUTLIER -89.65 15.31 9.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.636 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 79.52 85.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.127 . . . . 0.0 109.313 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -152.61 -46.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 58.2 p -111.12 64.95 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.373 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.956 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -93.67 177.23 6.08 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.419 ' N ' HD23 ' A' ' 3' ' ' LEU . 2.6 pt? -41.91 122.39 2.05 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 109.262 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -123.39 170.44 10.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 110.299 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.55 122.37 4.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.544 ' O ' ' C ' ' A' ' 7' ' ' LYS . 11.2 t -127.58 145.99 50.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.384 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.544 ' C ' ' O ' ' A' ' 6' ' ' THR . 1.5 mtmm 28.64 81.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.319 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -134.33 -46.55 0.76 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 7.0 mt-10 70.74 -128.57 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 110.341 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -91.45 34.37 0.96 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.456 1.097 . . . . 0.0 109.308 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.45 ' C ' ' CG2' ' A' ' 12' ' ' VAL . 38.1 m80 65.83 155.88 0.09 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.6 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.45 ' CG2' ' C ' ' A' ' 11' ' ' HIS . 2.2 t -151.98 117.07 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 67.4 t60 -159.2 -54.54 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 109.593 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -106.92 107.19 18.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.337 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -111.53 -46.27 3.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . 0.421 ' HB2' HG23 ' A' ' 19' ' ' THR . 5.2 ptp -130.41 47.57 2.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 111.022 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.452 ' SD ' ' N ' ' A' ' 18' ' ' ASP . 0.5 OUTLIER -42.75 -50.34 5.59 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 111.027 -179.983 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.452 ' N ' ' SD ' ' A' ' 17' ' ' MET . 38.6 t70 -144.67 95.15 2.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.421 HG23 ' HB2' ' A' ' 16' ' ' MET . 0.0 OUTLIER -171.36 -41.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 0.0 110.379 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -161.96 64.07 0.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 110.314 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.2 mp -49.56 -79.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 12.6 t -161.04 29.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 110.381 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.5 143.1 27.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.417 ' CG ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -126.39 156.2 40.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.359 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.748 HG22 ' O ' ' A' ' 25' ' ' VAL . 2.4 p 40.2 44.94 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 0.0 109.341 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 7.7 tptt 65.38 52.07 1.47 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.495 1.122 . . . . 0.0 109.304 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.425 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 44.3 t-20 56.94 61.08 2.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.736 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 68.17 7.82 6.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.277 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.736 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 88.12 -8.71 0.54 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.279 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 43.4 -90.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.263 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.562 ' N ' ' O ' ' A' ' 29' ' ' ALA . 1.4 m-20 -138.07 23.73 2.8 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.539 1.15 . . . . 0.0 109.268 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.74 HG12 ' O ' ' A' ' 32' ' ' VAL . 79.4 t 40.76 26.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.483 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.1 OUTLIER 67.87 -60.86 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.258 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.516 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 6.3 tpm_? -79.46 -27.71 41.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 0.0 110.306 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.845 ' HB2' HD23 ' A' ' 38' ' ' LEU . 9.7 pt-20 46.4 55.43 7.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.72 -18.63 65.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.122 . . . . 0.0 110.419 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 1.025 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -93.45 21.27 6.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 107.994 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 1.025 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.4 OUTLIER -140.88 -50.77 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 109.289 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.404 HG23 ' OE1' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -70.88 -33.18 51.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER 56.45 111.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 110.984 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -91.01 -39.17 12.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.25 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER 71.73 -61.49 0.49 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.475 HG23 ' N ' ' A' ' 44' ' ' LYS . 5.5 t -166.69 -163.93 0.61 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.422 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.557 ' O ' HG23 ' A' ' 46' ' ' VAL . 31.8 mmtt -41.08 -75.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.312 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.407 ' CD1' HG22 ' A' ' 43' ' ' THR . 6.2 mt 40.66 30.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.337 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.557 HG23 ' O ' ' A' ' 44' ' ' LYS . 43.4 t -138.21 83.46 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.507 1.129 . . . . 0.0 109.319 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 63.36 84.64 0.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 4.8 ptpt -104.11 140.92 37.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.463 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -48.14 164.28 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.962 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . 0.463 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 8.9 t0 60.34 112.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.3 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 14.0 p-80 -151.85 79.11 1.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.59 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -74.02 93.11 2.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.28 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.53 89.46 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 19.6 m -92.92 53.1 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.237 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 43.5 84.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 1.1 pttt -109.73 60.08 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 63.1 m80 43.15 87.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.574 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -65.59 -26.26 67.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.352 179.93 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 7.2 mtt-85 -101.1 169.47 8.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 110.299 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 56.67 179.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.305 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.505 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 79.1 m-85 56.58 169.73 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 1.104 . . . . 0.0 111.015 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.413 ' O ' ' O ' ' A' ' 61' ' ' PHE . 0.2 OUTLIER 45.63 -170.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 -179.98 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.464 ' HB2' ' CG1' ' A' ' 65' ' ' ILE . 0.6 OUTLIER -38.8 -62.57 0.6 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.294 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.505 ' HB2' ' O ' ' A' ' 61' ' ' PHE . . . 53.87 19.55 1.99 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.302 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.539 ' O ' ' CD2' ' A' ' 66' ' ' HIS . 2.0 pt -103.36 -110.44 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.539 ' CD2' ' O ' ' A' ' 65' ' ' ILE . 24.9 p80 49.03 58.65 5.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.583 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . 0.4 ' O ' ' O ' ' A' ' 66' ' ' HIS . 0.9 OUTLIER 61.01 126.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.264 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 69.8 mt -80.34 60.87 3.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.579 1.175 . . . . 0.0 109.274 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 40.45 87.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.112 . . . . 0.0 110.33 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 6.3 m 39.65 82.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 110.028 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.473 ' O ' HG13 ' A' ' 71' ' ' VAL . 1.3 p -101.21 21.85 1.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.335 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.4 pttt -164.96 103.35 0.78 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -131.92 127.24 35.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 111.006 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -138.44 168.73 19.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -90.99 174.05 7.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.286 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.3 ptm85 -147.36 58.19 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 110.263 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 37.2 mttt -66.51 143.38 57.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.282 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.91 -37.78 84.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -82.03 53.39 2.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . 0.479 ' O ' ' CG ' ' A' ' 81' ' ' GLN . 5.1 t0 -75.15 92.29 2.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.479 ' CG ' ' O ' ' A' ' 80' ' ' ASP . 14.8 pt20 47.42 -172.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . 43.32 89.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -98.73 89.4 4.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.577 1.173 . . . . 0.0 109.278 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 17.2 p -134.5 93.47 3.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 0.0 110.407 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 1.4 pp -112.52 -11.02 13.66 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.551 1.157 . . . . 0.0 109.279 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.542 HG13 ' O ' ' A' ' 86' ' ' VAL . 12.1 p -174.57 58.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 176.56 65.56 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.47 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.8 OUTLIER -89.58 15.22 9.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 70.26 84.25 0.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.328 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . 0.637 ' C ' HG22 ' A' ' 91' ' ' THR . 0.0 OUTLIER -144.88 70.17 1.27 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.637 HG22 ' C ' ' A' ' 90' ' ' LYS . 0.0 OUTLIER 166.63 -29.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 110.37 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 1.8 mm100 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.277 179.997 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -159.46 167.18 29.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.593 HD13 ' N ' ' A' ' 4' ' ' GLU . 1.5 tm? -174.2 130.63 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.343 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 0.593 ' N ' HD13 ' A' ' 3' ' ' LEU . 13.9 pt-20 -166.97 164.01 16.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -155.27 177.48 11.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 2.6 t -147.35 135.18 21.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 110.38 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -139.4 172.93 12.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -47.06 127.59 10.45 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.267 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -140.56 14.03 2.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.278 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.03 -38.33 3.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.32 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 58.2 164.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.595 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.7 p -177.75 130.53 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -101.41 -160.66 0.81 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.578 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 17.6 t-20 -116.15 81.28 1.58 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.404 ' O ' ' N ' ' A' ' 17' ' ' MET . 4.1 m-85 -67.36 169.4 8.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 111.0 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -64.85 77.49 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 111.002 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.463 ' CG ' ' N ' ' A' ' 18' ' ' ASP . 15.6 ptm -61.47 -49.0 78.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 111.048 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.463 ' N ' ' CG ' ' A' ' 17' ' ' MET . 1.1 m-20 40.54 76.62 0.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 37.3 p -119.95 48.03 1.63 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 110.365 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -140.23 -50.31 0.47 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.55 1.156 . . . . 0.0 110.289 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 11.5 mt 64.34 110.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 6.1 t -171.86 132.2 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 110.4 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.497 ' CD ' ' HA ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -78.43 -140.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.41 ' O ' ' C ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -111.97 173.14 6.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.566 HG22 ' O ' ' A' ' 25' ' ' VAL . 5.4 p 39.9 52.08 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.252 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 51.0 mmtt 62.11 124.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.286 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.497 ' HA ' ' CD ' ' A' ' 23' ' ' LYS . 18.6 p-10 -71.32 -41.21 70.17 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.316 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.23 -14.78 41.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -89.01 39.4 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -61.75 -21.15 64.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.316 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 7.8 m-20 -70.26 -36.68 74.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 54.3 t -81.99 -8.93 11.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.777 HD13 ' O ' ' A' ' 33' ' ' LEU . 3.0 tm? -61.19 -29.57 69.89 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -115.94 -25.77 7.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 110.299 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.493 ' O ' ' CG1' ' A' ' 39' ' ' ILE . 29.9 mt-10 61.36 23.18 13.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.272 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.682 ' O ' HG22 ' A' ' 36' ' ' THR . 5.2 m -89.04 30.38 0.95 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 110.363 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 1.003 ' C ' HD23 ' A' ' 38' ' ' LEU . 0.1 OUTLIER -143.71 19.44 1.83 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 0.0 108.007 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 1.003 HD23 ' C ' ' A' ' 37' ' ' TRP . 0.1 OUTLIER -141.24 -37.76 0.42 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.584 ' O ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.76 -33.17 3.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 0.0 109.304 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . 0.586 ' CE2' ' O ' ' A' ' 38' ' ' LEU . 0.4 OUTLIER 35.0 86.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.98 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.3 mppt? -43.15 -83.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 109.289 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 2.0 m-20 66.85 104.49 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.332 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.587 HG23 ' O ' ' A' ' 43' ' ' THR . 9.0 t -124.01 59.48 1.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.423 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -162.51 143.13 9.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.438 HD12 ' C ' ' A' ' 45' ' ' LEU . 2.6 pp -131.65 15.74 4.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 59.3 t 60.66 117.1 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.325 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.91 118.77 11.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -53.77 122.78 10.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 109.267 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.6 pp -58.22 -177.69 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 109.316 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 29.4 m-20 -172.37 120.78 0.42 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.333 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.463 ' CD2' ' H ' ' A' ' 52' ' ' ALA . 8.5 p-80 -82.0 -74.2 0.35 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.62 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.463 ' H ' ' CD2' ' A' ' 51' ' ' HIS . . . -177.06 169.81 2.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.323 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.518 ' CG ' ' O ' ' A' ' 53' ' ' LYS . 0.1 OUTLIER -155.83 98.59 1.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 0.0 109.236 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 4.1 t -136.49 78.24 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.99 -167.7 2.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.289 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.73 178.91 5.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.162 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -175.83 53.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.575 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 10.7 pt20 -87.21 -179.32 6.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 110.333 179.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.55 125.54 18.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 9.9 mmtp -42.37 158.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 109.306 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 55.9 t80 -163.47 137.94 6.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 111.006 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -157.49 162.99 38.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.404 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 2.2 mt-30 -135.44 99.92 4.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 110.276 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.404 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.57 95.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.632 HG22 ' N ' ' A' ' 66' ' ' HIS . 2.7 mp -97.56 -109.21 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.632 ' N ' HG22 ' A' ' 65' ' ' ILE . 14.9 p-80 -134.19 48.69 2.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.586 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -132.92 112.82 12.19 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.442 1.089 . . . . 0.0 110.312 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -162.83 69.95 0.25 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.143 . . . . 0.0 109.294 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.64 157.18 10.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.325 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . 0.434 ' O ' ' N ' ' A' ' 72' ' ' LYS . 57.9 m -94.41 96.83 9.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 110.021 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.421 ' H ' HG22 ' A' ' 71' ' ' VAL . 4.7 m -69.83 63.69 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 70' ' ' SER . 2.1 mtmp? -157.67 62.25 0.48 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 0.0 109.329 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 4.4 ptt? -126.26 139.06 53.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -166.2 173.27 10.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.148 . . . . 0.0 110.3 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -120.94 125.02 46.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.289 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 7.3 mtt180 -92.59 169.71 10.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 110.3 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -129.4 166.07 20.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -158.57 179.57 9.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.102 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 4.3 t30 43.86 52.73 6.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 109.266 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -103.14 96.66 6.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -151.59 171.56 17.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 110.289 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . 61.77 99.43 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 87.1 m-20 -100.4 -20.46 15.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 109.375 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 71.7 p -131.13 -131.4 0.2 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.425 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -127.01 -95.73 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.834 HG12 HD23 ' A' ' 88' ' ' LEU . 92.4 t -137.18 64.84 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.47 99.64 0.31 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 0.0 109.331 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.834 HD23 HG12 ' A' ' 86' ' ' VAL . 0.2 OUTLIER -145.32 18.49 1.55 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.469 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 69.65 64.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.083 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 50.56 -179.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.277 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.552 ' O ' HG23 ' A' ' 91' ' ' THR . 8.1 t -116.52 66.3 0.71 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.413 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.288 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.9 mtmt 53.67 -179.7 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.498 HD12 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER 62.11 141.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.305 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 0.52 ' O ' HG22 ' A' ' 6' ' ' THR . 1.1 pm0 -105.76 -24.63 12.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.349 180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.498 ' N ' HD12 ' A' ' 3' ' ' LEU . 7.4 tt -46.76 114.26 0.8 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.553 ' O ' ' C ' ' A' ' 7' ' ' LYS . 12.4 t -174.53 136.55 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.39 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.553 ' C ' ' O ' ' A' ' 6' ' ' THR . 0.0 OUTLIER 28.61 77.9 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.69 -8.31 58.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.114 . . . . 0.0 109.353 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 46.85 -132.4 1.19 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.503 1.127 . . . . 0.0 110.266 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.57 38.14 0.93 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 55.9 m-70 -145.26 -173.75 4.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 0.0 109.61 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.647 HG23 ' N ' ' A' ' 13' ' ' HIS . 11.4 m -108.32 -142.33 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.647 ' N ' HG23 ' A' ' 12' ' ' VAL . 3.9 p80 -154.95 49.56 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 109.574 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . 0.405 ' H ' HG23 ' A' ' 12' ' ' VAL . 1.2 m-80 48.07 81.95 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.438 ' CE2' ' HB3' ' A' ' 16' ' ' MET . 52.2 p90 -95.11 -40.51 9.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 0.0 110.974 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . 0.438 ' HB3' ' CE2' ' A' ' 15' ' ' PHE . 0.0 OUTLIER -87.06 6.38 32.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 0.0 110.973 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.446 ' SD ' ' N ' ' A' ' 18' ' ' ASP . 0.0 OUTLIER -48.36 -48.88 36.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 111.006 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.446 ' N ' ' SD ' ' A' ' 17' ' ' MET . 0.9 OUTLIER -103.46 79.7 1.73 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.292 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.413 ' CG2' ' HA ' ' A' ' 16' ' ' MET . 13.6 p -127.04 -54.64 1.39 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.425 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.4 tt0 -159.92 50.0 0.3 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.305 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.6 pp -162.5 91.84 0.78 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 6.6 t -174.47 133.23 0.38 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 110.424 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.23 157.72 27.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.496 1.122 . . . . 0.0 109.296 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.982 ' HD3' ' HB3' ' A' ' 30' ' ' ALA . 0.8 OUTLIER -65.48 -156.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 110.295 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.692 HG13 ' HB3' ' A' ' 28' ' ' ALA . 14.3 p -83.32 49.79 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 27' ' ' ASN . 12.0 tptm 75.99 45.11 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.405 ' C ' ' O ' ' A' ' 26' ' ' LYS . 7.7 p30 39.8 36.05 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.728 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -70.34 -6.4 34.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.305 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.728 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 86.25 45.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.982 ' HB3' ' HD3' ' A' ' 24' ' ' ARG . . . -51.54 100.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.837 ' OD1' HD22 ' A' ' 38' ' ' LEU . 1.2 m-80 52.87 20.08 1.52 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.721 HG12 ' O ' ' A' ' 32' ' ' VAL . 75.2 t 41.1 26.68 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.817 HD12 ' NH2' ' A' ' 24' ' ' ARG . 0.3 OUTLIER 68.01 -60.93 0.39 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.517 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -79.33 -28.34 42.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.312 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.843 ' HB2' HD13 ' A' ' 38' ' ' LEU . 12.6 pt-20 46.69 51.22 12.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.457 HG22 ' CD2' ' A' ' 37' ' ' TRP . 1.7 t -60.86 -19.44 60.07 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 110.352 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.923 ' C ' HD12 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -93.49 22.35 5.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.923 HD12 ' C ' ' A' ' 37' ' ' TRP . 1.1 mp -141.39 -50.37 0.42 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -68.31 -35.03 69.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . 0.433 ' O ' ' N ' ' A' ' 42' ' ' ASN . 23.6 m-85 51.21 70.71 0.5 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 110.989 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 61.07 -84.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . 0.715 ' O ' HG22 ' A' ' 43' ' ' THR . 1.2 m-20 51.23 90.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 109.363 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.715 HG22 ' O ' ' A' ' 42' ' ' ASN . 15.0 t 49.74 -179.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 110.439 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.8 mttp -129.56 98.41 4.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.261 -179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -92.15 57.96 3.19 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 96.1 t -123.32 76.83 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.431 ' O ' ' N ' ' A' ' 49' ' ' ILE . 0.0 OUTLIER -97.51 56.27 1.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.273 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.75 67.74 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.26 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.431 ' N ' ' O ' ' A' ' 47' ' ' LYS . 2.9 pt -61.23 177.71 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.556 1.16 . . . . 0.0 109.268 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 -170.88 -41.67 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.439 ' O ' ' HB2' ' A' ' 52' ' ' ALA . 45.5 t-80 40.34 64.54 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.601 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.439 ' HB2' ' O ' ' A' ' 51' ' ' HIS . . . 178.83 174.93 0.64 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.313 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 4.0 mptt 77.03 111.7 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.517 1.135 . . . . 0.0 109.314 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.91 HG12 ' HG2' ' A' ' 56' ' ' LYS . 54.9 t 66.35 102.63 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 4.6 mpt_? -67.07 76.01 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 0.0 110.292 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.91 ' HG2' HG12 ' A' ' 54' ' ' VAL . 10.3 mmmt -84.25 -177.21 6.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 23.3 t-80 66.23 14.63 9.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.538 1.149 . . . . 0.0 109.6 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 9.8 mp0 52.05 100.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.243 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 15.7 ptm180 -159.01 52.66 0.4 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.294 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.74 53.83 1.17 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 24.5 p90 -171.9 159.87 5.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 0.0 110.974 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.597 HD11 ' HB3' ' A' ' 64' ' ' ALA . 0.4 OUTLIER -89.07 174.66 7.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.324 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.414 ' O ' ' CG ' ' A' ' 63' ' ' GLN . 2.3 tt0 -103.31 92.31 4.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 110.256 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.597 ' HB3' HD11 ' A' ' 62' ' ' LEU . . . -179.62 95.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -88.61 -11.01 10.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -104.45 40.44 1.48 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.584 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 59.94 169.96 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.324 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 38.8 mt -70.25 108.18 4.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.01 150.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.319 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 9.7 m 61.86 136.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.995 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 7.0 p -174.73 -39.62 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.48 81.34 1.66 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.292 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.35 -78.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 111.018 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -131.62 10.32 4.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 110.29 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -49.89 144.68 6.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 110.316 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 14.1 mtm180 61.5 129.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.335 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.434 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.3 OUTLIER -122.41 128.05 50.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.536 1.148 . . . . 0.0 109.319 -179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.2 155.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.324 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -171.77 -40.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 41.95 87.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.279 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 57.85 160.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 110.317 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -109.92 -20.52 12.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.297 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.1 m120 -163.78 123.49 2.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.835 HG23 HD23 ' A' ' 85' ' ' LEU . 0.6 OUTLIER -86.15 -38.6 17.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.393 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.835 HD23 HG23 ' A' ' 84' ' ' THR . 0.2 OUTLIER -128.66 -95.77 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 109.32 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.555 HG13 ' O ' ' A' ' 86' ' ' VAL . 9.4 p -159.18 79.3 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 109.342 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 59.36 89.26 0.06 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.317 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.77 15.88 8.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.312 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . 53.83 59.85 4.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.15 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 91' ' ' THR . 0.2 OUTLIER 45.75 -152.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 109.25 179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.401 ' C ' ' O ' ' A' ' 90' ' ' LYS . 15.4 p 38.64 83.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 110.413 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.44 ' CG ' ' O ' ' A' ' 92' ' ' GLN . 1.1 pp0? . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.135 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.4 mtp180 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.04 166.32 11.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.277 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -155.98 81.9 1.01 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.44 139.34 52.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 110.337 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -164.99 137.09 4.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.458 HG23 ' O ' ' A' ' 6' ' ' THR . 10.1 t -107.29 112.58 25.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.375 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 2.7 ptmt -63.16 157.04 23.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.123 . . . . 0.0 109.297 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -87.81 90.04 8.23 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 0.0 109.281 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.517 ' O ' ' C ' ' A' ' 10' ' ' LYS . 1.7 mm-40 -66.75 88.0 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 110.295 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.517 ' C ' ' O ' ' A' ' 9' ' ' GLU . 6.9 mtpt 31.57 58.44 0.3 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -99.87 160.51 14.25 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 1.092 . . . . 0.0 109.595 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.547 HG21 ' CE ' ' A' ' 17' ' ' MET . 0.3 OUTLIER -125.65 6.76 4.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.271 -179.95 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.526 ' CG ' ' O ' ' A' ' 12' ' ' VAL . 27.6 p80 49.35 46.45 23.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.608 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 15.1 t30 46.79 90.73 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -109.0 171.54 7.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 111.022 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 2.7 ptt? -78.1 53.66 1.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 0.0 110.997 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.547 ' CE ' HG21 ' A' ' 12' ' ' VAL . 0.3 OUTLIER -90.01 -35.77 15.32 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 30.5 t0 -88.15 67.13 8.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 109.276 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 8.4 p -130.15 -48.31 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.417 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -120.41 57.09 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.294 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.57 ' O ' HD12 ' A' ' 21' ' ' LEU . 1.6 pp -167.6 109.63 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 1.5 m 38.17 90.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.396 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.495 ' CG ' ' HA ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -74.58 -130.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.277 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.415 ' C ' ' CG1' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -157.86 178.03 10.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.338 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.7 HG22 ' O ' ' A' ' 25' ' ' VAL . 0.5 OUTLIER 39.33 73.41 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.11 . . . . 0.0 109.244 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.415 ' C ' ' CG ' ' A' ' 27' ' ' ASN . 7.9 mptt 68.27 -72.68 0.09 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.281 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.647 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 0.3 OUTLIER -163.05 55.89 0.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.712 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 79.79 -2.8 2.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.712 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.25 35.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -47.87 101.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.587 ' HA ' HD21 ' A' ' 38' ' ' LEU . 16.1 m-20 53.63 20.68 2.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.108 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.697 HG11 ' HE1' ' A' ' 37' ' ' TRP . 2.8 m 44.96 23.63 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.318 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.439 ' N ' ' C ' ' A' ' 31' ' ' ASN . 1.8 mm? 69.76 -59.48 0.5 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 0.0 109.288 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.473 ' C ' ' CG ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER -61.7 -44.2 97.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.277 179.972 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.765 ' HA ' HD23 ' A' ' 38' ' ' LEU . 0.8 OUTLIER 62.9 65.17 0.82 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.345 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.419 HG23 ' HB3' ' A' ' 34' ' ' ARG . 7.3 p -92.68 -23.08 19.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.167 . . . . 0.0 110.383 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.697 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -93.03 -4.77 51.95 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.982 -1.118 . . . . 0.0 107.982 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.765 HD23 ' HA ' ' A' ' 35' ' ' GLU . 2.1 mm? -93.55 -26.5 17.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.097 . . . . 0.0 109.305 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 7.7 pt -84.37 -26.83 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER 48.64 -173.36 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -135.93 -170.34 2.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 17.3 m-20 -145.77 93.13 2.3 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.482 HG22 ' H ' ' A' ' 44' ' ' LYS . 1.5 m 37.77 -155.32 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 110.423 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.482 ' H ' HG22 ' A' ' 43' ' ' THR . 52.7 mtmt -86.99 100.2 12.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.1 pp -103.54 60.06 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 109.26 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 68.8 t -128.8 -75.31 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.296 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 75.88 67.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.46 117.32 3.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 2.2 pp -54.14 176.39 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 18.3 m-20 -141.25 -47.32 0.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 17.2 p80 -176.09 -42.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 109.604 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 55.9 171.07 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.475 1.11 . . . . 0.0 109.277 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER 60.36 102.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.524 HG12 ' N ' ' A' ' 55' ' ' ARG . 20.0 t -122.9 -121.93 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . 0.524 ' N ' HG12 ' A' ' 54' ' ' VAL . 0.2 OUTLIER -145.18 67.17 1.23 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.302 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.55 63.89 1.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 4.4 m170 -104.11 63.66 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.598 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 53.09 173.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 110.294 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 19.3 mtm-85 50.97 83.72 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 110.28 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -140.48 16.72 2.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -153.98 67.44 0.74 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.444 1.09 . . . . 0.0 110.979 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -140.74 155.83 46.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -133.92 135.49 43.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 110.271 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.22 14.16 8.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.624 HG22 ' N ' ' A' ' 66' ' ' HIS . 10.2 mt -102.91 -109.99 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.624 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.5 OUTLIER 62.58 63.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 109.597 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -141.05 52.98 1.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 110.35 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.446 ' H ' HD23 ' A' ' 68' ' ' LEU . 0.7 OUTLIER -86.86 -179.55 6.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.224 -179.93 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 5.1 mtp180 58.29 161.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.264 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 14.9 m -163.3 87.99 0.57 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 0.0 109.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.418 ' O ' ' C ' ' A' ' 72' ' ' LYS . 53.4 t -39.59 -79.73 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.418 ' C ' ' O ' ' A' ' 71' ' ' VAL . 12.4 tttt 38.92 -140.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.447 1.092 . . . . 0.0 109.236 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 6.7 mtm 38.66 83.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 111.009 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -96.94 107.65 20.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.33 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 3.9 mm100 -97.8 170.92 8.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 110.321 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 20.3 mtt85 57.43 173.78 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.271 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.446 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.6 OUTLIER 64.11 176.88 0.18 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.446 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.31 155.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.294 -179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -171.81 -40.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 109.276 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER 59.5 99.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.269 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -93.13 -57.81 2.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.263 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -160.8 67.39 0.32 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . 0.406 ' O ' ' C ' ' A' ' 84' ' ' THR . 5.1 p30 -95.23 100.6 12.37 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.406 ' C ' ' O ' ' A' ' 83' ' ' ASN . 1.5 p 37.94 78.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 110.397 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.94 -10.78 59.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.433 1.083 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.795 HG22 ' N ' ' A' ' 87' ' ' ASP . 0.9 OUTLIER -141.21 -98.13 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.095 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.795 ' N ' HG22 ' A' ' 86' ' ' VAL . 25.3 t0 -158.9 171.63 19.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.121 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.434 ' C ' ' O ' ' A' ' 87' ' ' ASP . 0.7 OUTLIER 37.74 31.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . 51.18 80.74 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER 67.06 129.36 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.556 1.16 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.604 ' O ' HG23 ' A' ' 91' ' ' THR . 11.8 t -102.04 57.75 0.82 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.545 1.153 . . . . 0.0 110.362 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 5.1 pt20 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.314 -179.999 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.487 ' CG ' ' O ' ' A' ' 1' ' ' ARG . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 tmtm? -166.39 -67.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -95.07 58.71 2.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.257 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 178.55 77.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 110.329 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.408 ' C ' HG22 ' A' ' 6' ' ' THR . 12.8 tp -169.29 67.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.34 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.408 HG22 ' C ' ' A' ' 5' ' ' LEU . 1.3 t 39.94 68.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.368 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.21 126.25 26.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.11 . . . . 0.0 109.304 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -95.27 126.86 40.87 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -140.47 13.69 2.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 10.5 ptpt -114.59 -36.36 4.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.557 1.161 . . . . 0.0 109.271 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 74.6 -172.57 0.12 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.466 1.104 . . . . 0.0 109.592 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.5 m -83.22 81.87 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 1.2 m-70 -101.73 -63.77 1.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.617 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . 0.462 HD21 HD22 ' A' ' 21' ' ' LEU . 27.0 m-20 -171.4 86.83 0.09 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 31.5 t80 -86.03 -63.8 1.26 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.535 1.147 . . . . 0.0 110.997 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . 0.51 ' C ' ' CG ' ' A' ' 17' ' ' MET . 2.2 ptt? -114.89 52.2 0.87 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 110.995 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.51 ' CG ' ' C ' ' A' ' 16' ' ' MET . 0.1 OUTLIER 176.21 123.18 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.114 . . . . 0.0 110.995 -179.952 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.9 p30 176.81 83.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.356 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 74.5 p -117.17 -37.27 3.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 110.396 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -174.93 68.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.123 . . . . 0.0 110.288 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.608 ' H ' HD23 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -73.67 64.65 0.93 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.935 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -139.58 115.36 10.14 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 0.0 110.42 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.4 159.26 43.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.571 1.169 . . . . 0.0 109.307 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.461 ' O ' ' N ' ' A' ' 26' ' ' LYS . 0.1 OUTLIER -128.89 155.44 45.26 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.159 . . . . 0.0 110.314 179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.959 HG22 ' HB2' ' A' ' 28' ' ' ALA . 0.8 OUTLIER 38.03 31.46 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.326 -179.938 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.541 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.6 OUTLIER 71.06 60.64 0.18 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.7 ' OD1' ' HB2' ' A' ' 30' ' ' ALA . 2.8 t-20 85.33 -48.23 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.275 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.959 ' HB2' HG22 ' A' ' 25' ' ' VAL . . . 72.21 -57.86 0.61 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.405 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -176.52 74.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.7 ' HB2' ' OD1' ' A' ' 27' ' ' ASN . . . -39.98 -55.38 2.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.459 ' C ' ' N ' ' A' ' 33' ' ' LEU . 12.5 m-80 -171.7 34.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.817 HG22 ' O ' ' A' ' 32' ' ' VAL . 0.7 OUTLIER 41.79 27.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.31 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.522 ' O ' ' CB ' ' A' ' 34' ' ' ARG . 0.6 OUTLIER 34.88 64.95 0.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.522 ' CB ' ' O ' ' A' ' 33' ' ' LEU . 9.8 ttt180 156.8 -24.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.266 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.652 ' CA ' HD23 ' A' ' 38' ' ' LEU . 8.6 mt-10 61.84 69.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 110.336 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.646 ' CG2' ' CE3' ' A' ' 37' ' ' TRP . 1.8 t -83.58 -24.06 31.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.646 ' CE3' ' CG2' ' A' ' 36' ' ' THR . 0.1 OUTLIER -88.07 -7.23 57.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 107.999 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.684 ' N ' HD22 ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.57 -24.47 17.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.14 . . . . 0.0 109.334 179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 30.7 pt -100.99 -46.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER 55.91 178.14 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.443 1.09 . . . . 0.0 110.998 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.2 mmmt 53.47 87.01 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 82.6 m-20 -143.02 93.92 2.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.339 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.5 t -39.0 -46.98 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 110.45 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.42 174.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 109.271 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 2.1 mt 41.85 70.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.525 HG13 ' O ' ' A' ' 46' ' ' VAL . 11.1 p -139.8 109.64 3.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 51.73 76.26 0.18 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 109.298 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.6 157.11 7.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.465 ' CG2' ' N ' ' A' ' 50' ' ' ASP . 0.7 OUTLIER -47.36 164.29 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 179.94 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . 0.465 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -153.33 -46.43 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 2.2 t-160 -152.65 -66.26 0.16 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.572 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -173.22 141.21 0.92 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.291 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -63.24 -76.57 0.06 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.278 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 8.2 p -144.85 18.49 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 59.46 85.9 0.1 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.281 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 8.9 mttt -75.47 91.18 2.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . 0.422 ' CG ' ' H ' ' A' ' 58' ' ' GLN . 17.1 t-160 -122.7 -124.2 0.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.481 1.113 . . . . 0.0 109.591 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.422 ' H ' ' CG ' ' A' ' 57' ' ' HIS . 10.9 pt20 -172.17 39.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.297 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 42.12 86.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 110.371 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 4.3 mmmm 48.14 90.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 17.7 t80 -43.3 121.53 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 110.977 -179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -101.03 173.7 6.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.557 ' CG ' ' O ' ' A' ' 63' ' ' GLN . 1.2 tt0 -96.77 69.36 2.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.142 . . . . 0.0 110.279 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.53 42.34 1.04 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 109.292 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.736 HD12 ' N ' ' A' ' 66' ' ' HIS . 2.6 pp -131.89 -53.61 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.736 ' N ' HD12 ' A' ' 65' ' ' ILE . 66.4 t-80 -69.37 84.92 0.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.624 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 -97.48 154.68 17.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 110.261 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.9 mt -72.92 171.86 11.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.94 162.27 33.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 64.68 144.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.933 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 14.4 t -92.94 61.31 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.325 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 61.47 112.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 109.247 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.3 ptm -161.62 54.82 0.26 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 0.0 110.956 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -150.09 171.04 17.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -46.79 172.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 48.9 mtt180 60.39 170.62 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.311 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 1.9 mttt 67.52 175.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -112.27 163.1 14.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 0.0 109.302 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -171.89 -39.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -77.6 170.13 17.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.102 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -138.63 119.56 14.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.294 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -114.75 -172.93 2.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.122 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 2.0 m120 61.09 150.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.133 . . . . 0.0 109.35 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.703 ' C ' HD23 ' A' ' 85' ' ' LEU . 66.7 p -41.49 -42.17 2.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.703 HD23 ' C ' ' A' ' 84' ' ' THR . 0.4 OUTLIER 178.46 -36.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.57 HG12 ' O ' ' A' ' 85' ' ' LEU . 9.2 p 46.15 30.19 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.307 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.516 ' HB2' HD12 ' A' ' 85' ' ' LEU . 68.2 m-20 -62.21 -92.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.34 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.614 HD12 ' O ' ' A' ' 88' ' ' LEU . 1.2 pp 38.77 28.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.498 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . 51.61 88.65 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.467 1.104 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.37 59.57 0.59 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 59.6 p 45.54 25.7 0.26 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 110.437 -179.93 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.2 mt-30 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.35 -179.948 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.8 ttp180 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.01 139.67 17.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 7.7 tt -149.61 126.1 10.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.291 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -122.86 -57.44 1.71 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.327 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -40.61 106.33 0.05 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 109.307 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 13.6 t -71.41 124.74 25.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 110.37 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLU . 0.0 OUTLIER -63.33 120.86 12.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 109.282 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 46.59 -95.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.274 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 7' ' ' LYS . 1.6 mm-40 75.17 10.88 3.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.432 1.083 . . . . 0.0 110.336 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.12 -44.39 2.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.509 ' O ' ' C ' ' A' ' 12' ' ' VAL . 0.1 OUTLIER 70.0 173.58 0.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.605 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.682 ' O ' HG23 ' A' ' 12' ' ' VAL . 18.5 m 32.13 87.26 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -68.07 -63.2 1.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.111 . . . . 0.0 109.619 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 7.5 m120 -71.0 93.68 1.02 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.595 ' O ' ' CD2' ' A' ' 15' ' ' PHE . 44.4 p90 -98.59 108.35 21.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 111.0 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 8.6 mtt 40.94 82.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 11.7 mtt -52.12 -42.25 63.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.579 1.174 . . . . 0.0 110.977 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 40.6 89.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.55 1.156 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 15.1 t -171.02 -41.5 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 34.4 tt0 -59.62 -59.49 5.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 110.291 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 84.3 mt -132.2 77.58 1.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.427 ' O ' ' O ' ' A' ' 23' ' ' LYS . 51.1 p -60.97 -60.24 4.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.427 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.427 ' O ' ' O ' ' A' ' 22' ' ' THR . 11.6 tptm 56.89 161.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.1 mtp180 -150.29 142.13 23.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.453 1.095 . . . . 0.0 110.282 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.693 HG22 ' O ' ' A' ' 25' ' ' VAL . 4.2 p 39.74 34.84 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.339 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.521 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER 44.56 43.1 6.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.262 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.709 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 39.9 t30 83.91 -47.8 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.709 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 85.22 -9.38 0.83 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . 65.19 34.08 8.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -45.8 101.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.125 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.523 ' O ' ' N ' ' A' ' 35' ' ' GLU . 3.7 m-80 50.78 23.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.781 HG22 ' O ' ' A' ' 32' ' ' VAL . 0.9 OUTLIER 42.35 22.72 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 0.0 109.286 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.51 ' N ' ' C ' ' A' ' 31' ' ' ASN . 7.0 tt 66.5 -61.58 0.3 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.113 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.534 ' N ' ' O ' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -73.19 -15.85 61.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.26 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.724 ' CA ' HD23 ' A' ' 38' ' ' LEU . 0.1 OUTLIER 53.61 65.31 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.128 . . . . 0.0 110.297 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 2.8 p -79.34 -22.22 44.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 110.435 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.603 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -92.96 -4.93 51.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 108.003 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.724 HD23 ' CA ' ' A' ' 35' ' ' GLU . 2.0 mm? -93.59 -24.51 17.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 0.0 109.307 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.503 HD12 ' HD3' ' A' ' 41' ' ' LYS . 8.2 pt -86.95 -40.17 13.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER 47.09 85.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 110.969 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.503 ' HD3' HD12 ' A' ' 39' ' ' ILE . 0.7 OUTLIER -116.58 110.37 18.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 19.6 t-20 -142.64 -55.24 0.42 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.418 HG23 ' O ' ' A' ' 43' ' ' THR . 8.7 t -147.84 117.07 6.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.392 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 3.3 pttm -142.18 54.21 1.45 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.282 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.426 ' O ' HD12 ' A' ' 45' ' ' LEU . 1.0 OUTLIER -159.85 57.51 0.37 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 30.6 m -56.25 -41.78 71.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.479 1.112 . . . . 0.0 109.264 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 57.47 164.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.2 85.99 6.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.533 1.145 . . . . 0.0 109.304 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.9 pp -52.44 175.95 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.302 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 7.6 t0 -168.91 88.65 0.2 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 109.296 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 16.3 t-80 -110.56 -63.0 1.44 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.627 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.702 ' HB2' HH21 ' A' ' 55' ' ' ARG . . . -176.23 93.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.272 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -113.47 -87.2 0.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.254 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.461 ' CG1' ' HE2' ' A' ' 56' ' ' LYS . 19.3 t -113.62 66.76 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 109.278 -179.916 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . 0.702 HH21 ' HB2' ' A' ' 52' ' ' ALA . 0.9 OUTLIER -92.29 53.86 2.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 110.321 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.461 ' HE2' ' CG1' ' A' ' 54' ' ' VAL . 20.5 mtmt -54.57 129.67 37.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -87.55 60.59 6.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 0.0 109.601 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 40.75 87.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 0.0 110.305 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -78.79 100.68 7.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.128 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.95 159.96 37.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 7.4 t80 57.45 158.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 111.034 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -163.53 179.3 7.35 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.156 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.688 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 4.9 pm0 -60.31 155.13 18.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.688 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 84.04 101.02 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 109.293 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.8 pt -103.02 -110.02 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -103.15 75.86 1.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 109.602 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 4.1 mm-40 46.82 -173.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.159 . . . . 0.0 110.292 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.25 169.39 5.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.0 152.05 23.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.303 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 6.6 m 55.5 166.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.012 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 9.1 p -143.44 17.43 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 11.6 mttt -87.17 56.07 3.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.3 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.4 mtt -58.64 174.53 0.32 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 110.995 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -98.09 108.25 20.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.282 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -141.73 175.95 9.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.9 mtt85 61.65 140.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.5 1.125 . . . . 0.0 110.279 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.491 ' O ' ' N ' ' A' ' 79' ' ' ASN . 0.0 OUTLIER -171.12 -170.69 0.88 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.474 HD12 ' H ' ' A' ' 79' ' ' ASN . 0.1 OUTLIER 37.64 -96.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . 0.491 ' N ' ' O ' ' A' ' 77' ' ' LYS . 22.6 m-80 44.35 36.15 1.52 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 3.2 t70 -139.49 -54.43 0.56 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -91.65 73.91 5.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 110.27 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -89.97 -99.84 0.1 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . 0.409 ' O ' ' N ' ' A' ' 85' ' ' LEU . 38.2 m-80 -91.57 -20.47 21.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER 67.58 -66.01 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 110.437 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.409 ' N ' ' O ' ' A' ' 83' ' ' ASN . 0.0 OUTLIER -129.87 -95.56 0.39 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 87.5 t 64.33 83.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.629 ' O ' HD23 ' A' ' 88' ' ' LEU . 2.5 m-20 -145.63 -93.61 0.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 109.323 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.629 HD23 ' O ' ' A' ' 87' ' ' ASP . 0.3 OUTLIER 89.97 -21.4 0.13 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.317 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -80.68 -49.91 10.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 54.61 177.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.258 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 37.6 p 38.93 85.92 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.378 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 44.8 tt0 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.42 1.075 . . . . 0.0 110.33 179.972 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.267 -0.271 . . . . 0.0 110.267 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 52.42 86.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.113 . . . . 0.0 109.329 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -163.29 -75.41 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 0.0 109.266 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 20.1 tt0 -67.08 81.14 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.279 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.447 ' C ' HG22 ' A' ' 6' ' ' THR . 0.7 OUTLIER -77.66 175.0 10.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 0.0 109.314 -179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.549 ' O ' ' C ' ' A' ' 7' ' ' LYS . 1.2 t 41.92 79.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 110.416 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.549 ' C ' ' O ' ' A' ' 6' ' ' THR . 2.1 mtpt 27.46 -137.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -150.13 -46.89 0.13 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.298 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.502 ' O ' ' C ' ' A' ' 10' ' ' LYS . 3.3 mt-10 43.57 67.07 0.7 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 110.324 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.502 ' C ' ' O ' ' A' ' 9' ' ' GLU . 3.4 mtpt 32.64 74.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.407 ' O ' ' O ' ' A' ' 9' ' ' GLU . 14.4 m-70 72.85 175.61 0.28 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.128 . . . . 0.0 109.609 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -129.99 7.08 2.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.7 75.43 0.28 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.114 . . . . 0.0 109.58 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER 46.03 93.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.158 . . . . 0.0 109.281 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -105.46 61.43 0.67 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 18.2 mtt 38.09 71.45 0.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 111.037 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.463 ' CG ' ' N ' ' A' ' 18' ' ' ASP . 9.7 ptt? -148.74 -48.96 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.133 . . . . 0.0 111.017 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.644 ' HA ' HD11 ' A' ' 21' ' ' LEU . 4.8 m-20 51.29 54.91 10.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.301 179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -38.33 -74.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.411 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -163.84 63.11 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.16 . . . . 0.0 110.315 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.714 ' N ' HD13 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -100.87 -12.84 18.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 12.6 t -147.35 29.92 0.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 110.332 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.5 pttt -61.13 143.04 56.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.445 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -127.71 156.99 41.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 110.319 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.587 ' O ' HG12 ' A' ' 25' ' ' VAL . 47.8 t 40.27 34.06 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.606 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.5 OUTLIER 84.18 -42.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.138 . . . . 0.0 109.261 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.745 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 3.7 t-20 91.23 110.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.745 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 88.41 -9.62 0.49 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.313 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.463 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -88.88 -45.97 9.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 58.77 -85.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.511 ' O ' HG22 ' A' ' 32' ' ' VAL . 26.9 m120 -138.19 25.8 2.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.644 HG22 ' H ' ' A' ' 35' ' ' GLU . 3.2 m 43.41 27.34 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.441 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 52.61 21.37 1.82 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.282 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.486 ' HB2' HG23 ' A' ' 32' ' ' VAL . 1.6 ttt180 -144.82 -50.19 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.135 . . . . 0.0 110.302 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.786 ' CG ' HD13 ' A' ' 38' ' ' LEU . 0.7 OUTLIER 71.61 46.08 0.41 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 110.27 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.8 m -87.94 27.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 110.448 179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.717 ' H ' HD12 ' A' ' 38' ' ' LEU . 0.2 OUTLIER -143.71 19.02 1.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.547 1.154 . . . . 0.0 107.995 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.829 HD12 ' N ' ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.16 -35.74 0.46 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.447 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -97.75 -35.51 5.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 54.03 -176.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 111.0 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 6.5 mppt? -129.57 108.6 10.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.346 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 3.1 t30 -170.95 91.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 8.6 t 39.88 34.94 0.2 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.344 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . 0.461 ' O ' ' CG ' ' A' ' 44' ' ' LYS . 0.6 OUTLIER -59.92 112.75 1.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.408 ' C ' HG12 ' A' ' 46' ' ' VAL . 1.1 mt 45.23 50.9 9.51 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.686 HG22 ' O ' ' A' ' 46' ' ' VAL . 4.6 p 40.57 32.98 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.128 . . . . 0.0 109.329 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 68.76 168.44 0.28 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -52.61 149.82 5.63 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.1 pt -56.29 172.69 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 109.308 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -102.49 83.54 2.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 6.4 p80 -51.0 -43.69 60.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.587 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -176.96 108.76 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 109.295 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER 47.23 87.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.088 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.523 HG13 ' HD2' ' A' ' 55' ' ' ARG . 1.4 p -115.17 23.68 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . 0.523 ' HD2' HG13 ' A' ' 54' ' ' VAL . 0.0 OUTLIER -159.26 87.94 0.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 0.0 110.253 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -80.16 56.08 2.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 25.8 m170 -123.02 -124.13 0.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.615 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -71.72 76.02 0.84 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.468 1.105 . . . . 0.0 110.263 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 4.3 mtm180 175.53 99.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -151.54 177.32 10.45 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 1.165 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.594 ' O ' ' CD2' ' A' ' 61' ' ' PHE . 46.3 p90 -64.52 111.3 2.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 111.016 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -44.3 -33.52 1.63 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.462 1.101 . . . . 0.0 109.333 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.694 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 0.0 OUTLIER -41.15 104.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.353 179.948 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.694 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 83.68 100.74 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 1.142 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.622 HG22 ' N ' ' A' ' 66' ' ' HIS . 12.6 mt -98.94 -109.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.622 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.1 OUTLIER -83.49 79.84 9.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.559 1.162 . . . . 0.0 109.634 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 7.3 mm-40 47.77 -174.97 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.1 pp -157.14 167.06 31.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -41.36 150.15 0.1 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 64.7 92.99 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 110.027 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.611 HG12 ' O ' ' A' ' 71' ' ' VAL . 74.6 t -82.52 59.44 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.112 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 10.6 mmtt 66.22 137.26 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.295 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 9.4 ptp -44.05 148.61 0.4 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 111.016 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 34.1 mm-40 -121.88 169.61 10.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.296 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -47.37 168.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.421 ' O ' HD23 ' A' ' 78' ' ' LEU . 0.0 OUTLIER -72.85 159.38 33.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.305 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.19 173.69 0.1 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.421 HD23 ' O ' ' A' ' 76' ' ' ARG . 0.9 OUTLIER -178.98 -40.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -93.8 33.1 1.34 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.159 . . . . 0.0 109.331 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 1.2 t70 64.91 176.33 0.2 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 70.62 122.89 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . 0.472 ' O ' ' ND2' ' A' ' 83' ' ' ASN . . . -176.26 105.41 0.07 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . 0.472 ' ND2' ' O ' ' A' ' 82' ' ' ALA . 1.2 p30 58.25 153.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 19.2 p -67.11 -70.26 0.26 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 110.407 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.486 ' O ' HG12 ' A' ' 86' ' ' VAL . 0.1 OUTLIER -125.86 -95.71 0.45 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.304 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.486 HG12 ' O ' ' A' ' 85' ' ' LEU . 7.4 p 43.71 37.39 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -105.01 60.91 0.69 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.344 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.547 HD12 ' N ' ' A' ' 89' ' ' ALA . 4.5 pp -68.18 -30.49 69.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.142 . . . . 0.0 109.315 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.547 ' N ' HD12 ' A' ' 88' ' ' LEU . . . -170.14 -42.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 12.8 mttt 65.89 -86.4 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 109.274 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 2.3 t -159.7 59.28 0.38 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.492 1.12 . . . . 0.0 110.403 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.532 1.145 . . . . 0.0 110.317 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 tttp -143.11 -66.04 0.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.285 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.0 tp 48.68 94.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 28.6 tt0 -121.49 -58.69 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 110.275 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.15 76.69 1.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 1.166 . . . . 0.0 109.313 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.663 ' O ' HG22 ' A' ' 6' ' ' THR . 1.0 OUTLIER -76.4 79.62 3.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 1.094 . . . . 0.0 110.455 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.27 147.87 49.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -144.28 71.54 1.32 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.5 pt-20 -92.81 28.75 1.97 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.306 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -120.83 -42.85 2.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.2 m80 -68.4 165.6 18.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.634 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.2 m -125.4 101.02 7.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 13.3 p-80 -134.89 71.7 1.45 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.584 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 54.1 m-80 -91.7 -8.63 46.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.34 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 24.2 t80 61.04 56.99 2.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 111.031 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 1.2 ptt? 178.48 -35.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 111.044 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -39.37 -37.74 0.48 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 110.997 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.0 p-10 -177.84 101.74 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.148 . . . . 0.0 109.274 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 6.3 t -80.95 -40.94 23.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.368 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' O ' ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER 176.05 72.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 110.283 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.89 ' O ' HD12 ' A' ' 21' ' ' LEU . 3.8 pp 35.59 87.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 0.0 109.34 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.594 HG22 ' HD2' ' A' ' 23' ' ' LYS . 3.8 m -70.11 -66.83 0.55 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 110.436 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.594 ' HD2' HG22 ' A' ' 22' ' ' THR . 0.0 OUTLIER -144.39 173.03 12.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.142 . . . . 0.0 109.314 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 32.9 mtt180 -127.05 156.82 41.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.747 ' O ' HG12 ' A' ' 25' ' ' VAL . 70.6 t 49.57 39.15 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.564 ' N ' ' CD ' ' A' ' 26' ' ' LYS . 0.1 OUTLIER 55.83 27.93 11.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 109.304 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 9.8 t30 61.37 92.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.248 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.716 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -151.75 21.08 0.7 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.716 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 88.41 38.33 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -52.26 102.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.269 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.715 ' C ' HG13 ' A' ' 32' ' ' VAL . 38.2 m-20 61.61 14.97 6.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 109.313 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.715 HG13 ' C ' ' A' ' 31' ' ' ASN . 1.4 m 62.86 12.22 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.416 ' CB ' ' O ' ' A' ' 32' ' ' VAL . 10.1 tp 82.19 -50.05 0.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 10.7 ttm105 -63.72 -52.82 58.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.733 ' HB3' HD23 ' A' ' 38' ' ' LEU . 0.3 OUTLIER 74.28 37.8 0.57 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 110.29 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.402 ' O ' ' CE3' ' A' ' 37' ' ' TRP . 13.3 m -89.14 37.73 0.86 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.38 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.559 ' C ' HD13 ' A' ' 38' ' ' LEU . 1.7 m95 -142.59 -17.85 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.034 -1.099 . . . . 0.0 108.034 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.733 HD23 ' HB3' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -93.86 -20.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.5 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 26.1 pt -103.59 -48.61 10.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.31 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . 0.517 ' O ' ' CD2' ' A' ' 40' ' ' TYR . 16.7 p90 35.07 91.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 111.025 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -99.49 -64.79 1.01 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 109.344 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 67.4 m-20 55.98 98.73 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 2.0 t -135.19 -45.61 0.7 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.123 . . . . 0.0 110.407 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 1.4 pttp -58.4 154.15 14.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.291 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 6.8 mt 42.45 67.78 0.56 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 10.7 p -101.18 -30.27 3.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' ILE . 15.3 mmtm 64.66 46.89 3.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.93 89.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 47' ' ' LYS . 1.1 pt -59.9 -176.64 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . 0.456 ' O ' ' CB ' ' A' ' 51' ' ' HIS . 2.0 t0 -84.54 -37.32 21.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 109.277 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.508 ' CG ' ' N ' ' A' ' 52' ' ' ALA . 9.0 t60 166.3 -85.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.447 1.092 . . . . 0.0 109.611 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.508 ' N ' ' CG ' ' A' ' 51' ' ' HIS . . . -165.89 176.36 7.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 0.0 109.278 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 62.85 93.82 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 3.4 p -172.46 97.91 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -130.06 -150.2 0.42 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 110.261 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -91.79 -177.75 4.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -162.58 60.67 0.21 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.568 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 7.4 mt-30 -93.36 69.43 4.27 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.496 1.123 . . . . 0.0 110.305 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.29 90.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 110.252 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.89 -174.38 1.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 109.352 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 4.9 m-85 47.63 98.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 111.019 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 3.5 pp -92.37 -32.87 14.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.574 1.171 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.41 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 0.0 OUTLIER -49.71 170.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 110.298 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.41 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.61 95.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.673 HG22 ' O ' ' A' ' 65' ' ' ILE . 1.9 mt 53.54 91.36 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -131.68 68.23 1.5 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.465 1.103 . . . . 0.0 109.581 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 59.1 mt-30 -152.47 175.11 13.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 0.0 110.347 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.2 mt 64.73 168.17 0.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.286 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 3.8 mtp180 -42.47 160.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.252 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 2.3 m -95.98 173.26 7.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.484 1.115 . . . . 0.0 110.016 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 5.0 m -67.27 -10.5 12.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.29 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -144.27 139.35 28.56 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.477 1.111 . . . . 0.0 109.27 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 3.0 ptt? -103.42 166.31 10.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . 0.442 ' O ' ' C ' ' A' ' 75' ' ' GLN . 2.4 mp0 -119.68 -179.55 3.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 110.304 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . 0.442 ' C ' ' O ' ' A' ' 74' ' ' GLU . 3.4 tt0 35.34 -146.58 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.536 1.148 . . . . 0.0 110.293 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 7.8 mtm-85 -147.47 147.19 29.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 14.4 pttp -93.69 -29.02 15.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -112.24 163.11 14.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . 0.456 ' O ' ' CB ' ' A' ' 80' ' ' ASP . 28.0 t30 -171.86 -39.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.27 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . 0.456 ' CB ' ' O ' ' A' ' 79' ' ' ASN . 4.2 t0 78.8 -59.7 0.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER 66.31 60.5 0.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.148 . . . . 0.0 110.335 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -61.32 -100.34 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 46.7 t30 69.52 146.33 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 42.5 p 39.01 58.06 1.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 110.365 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 1.3 pp -95.64 -11.04 27.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 87.7 t 62.2 80.68 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.085 . . . . 0.0 109.298 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -73.19 82.45 1.32 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -65.38 -26.15 67.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -51.13 -60.31 3.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 23.7 tttp -75.78 104.23 6.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.535 ' O ' HG23 ' A' ' 91' ' ' THR . 6.3 t -91.55 66.71 5.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 110.448 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.31 -179.972 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.31 -0.256 . . . . 0.0 110.31 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.69 136.92 57.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -137.9 124.7 21.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 8.0 mp0 -152.42 148.33 27.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 110.327 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.417 ' HG ' ' N ' ' A' ' 6' ' ' THR . 0.2 OUTLIER -160.7 144.57 13.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 109.263 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.417 ' N ' ' HG ' ' A' ' 5' ' ' LEU . 10.3 t -82.32 154.52 25.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.391 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.21 -43.12 99.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 60.44 108.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.303 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.517 ' O ' ' C ' ' A' ' 10' ' ' LYS . 2.1 tt0 -76.14 79.76 2.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.093 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.517 ' C ' ' O ' ' A' ' 9' ' ' GLU . 11.5 mtpt 31.32 42.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 0.0 109.299 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.435 ' N ' ' O ' ' A' ' 9' ' ' GLU . 23.0 m-70 47.8 -173.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 109.548 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.41 ' O ' ' CB ' ' A' ' 13' ' ' HIS . 86.9 t 64.88 -85.2 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.352 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.434 ' NE2' ' OE1' ' A' ' 9' ' ' GLU . 0.3 OUTLIER 81.03 150.65 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.117 . . . . 0.0 109.624 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 58.5 m-80 -41.96 104.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -121.71 -52.6 2.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.99 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 3.7 mtm -78.19 58.43 2.05 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.024 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -54.52 -45.45 73.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 110.977 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 45.29 92.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 109.259 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 24.5 p -125.08 -51.75 1.66 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.399 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.1 pt20 -117.09 -46.88 2.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 3.8 mt -89.67 71.01 7.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.58 1.175 . . . . 0.0 109.273 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 2.3 t -112.6 -30.34 7.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 110.437 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.34 -161.28 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.31 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.412 ' C ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -132.28 157.37 44.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 0.0 110.283 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.551 HG22 ' HB2' ' A' ' 28' ' ' ALA . 13.1 p 42.4 48.02 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.318 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.518 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER 39.5 33.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.277 179.954 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.518 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 5.0 t-20 84.27 -49.02 0.11 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.128 . . . . 0.0 109.278 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.551 ' HB2' HG22 ' A' ' 25' ' ' VAL . . . 70.45 -59.09 0.53 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.101 . . . . 0.0 109.264 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.443 ' O ' ' C ' ' A' ' 30' ' ' ALA . . . -178.04 77.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 29' ' ' ALA . . . -37.35 -63.08 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.332 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.512 ' O ' ' N ' ' A' ' 33' ' ' LEU . 3.4 m120 -160.51 26.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.28 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.654 HG22 ' O ' ' A' ' 32' ' ' VAL . 5.0 p 40.86 24.37 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.512 ' N ' ' O ' ' A' ' 31' ' ' ASN . 4.8 tt 63.47 -63.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 1.111 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.604 ' N ' ' O ' ' A' ' 32' ' ' VAL . 2.9 ptp180 -73.64 -9.56 58.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 110.269 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.544 ' N ' HG13 ' A' ' 32' ' ' VAL . 8.9 pt-20 41.62 67.22 0.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 110.317 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.459 HG22 ' CE3' ' A' ' 37' ' ' TRP . 0.9 OUTLIER -78.36 -14.03 59.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.432 1.083 . . . . 0.0 110.395 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.597 ' NE1' ' CG1' ' A' ' 32' ' ' VAL . 0.0 OUTLIER -90.14 -9.22 49.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 108.032 179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.667 ' N ' HD22 ' A' ' 38' ' ' LEU . 0.4 OUTLIER -93.86 -38.78 11.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.6 pt -84.09 -41.69 16.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.306 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER 56.64 161.12 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.496 1.123 . . . . 0.0 110.978 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -77.19 100.34 5.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 1.3 m-20 -152.0 87.78 1.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 32.1 p -147.72 -60.48 0.26 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.391 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.12 107.03 16.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 16.2 mt -81.71 57.68 3.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 87.8 t -135.99 90.5 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.47 15.0 2.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.6 143.98 53.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 0.0 109.328 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.462 ' N ' HD13 ' A' ' 49' ' ' ILE . 0.1 OUTLIER -60.46 -165.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.482 1.114 . . . . 0.0 109.298 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -170.29 -42.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 2.6 t60 50.21 77.99 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.556 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -65.5 154.6 38.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 109.259 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.514 ' CG ' ' O ' ' A' ' 53' ' ' LYS . 1.0 OUTLIER -156.13 98.48 1.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 12.1 t -125.42 74.06 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.58 119.57 3.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.331 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 5.1 pttm -109.32 167.05 10.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 57' ' ' HIS . 0.7 OUTLIER -149.2 75.04 1.27 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 0.0 109.547 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 15.1 pt20 -162.97 144.39 9.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 2.4 mtt180 -124.74 140.66 52.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.339 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.84 105.8 0.72 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 6.4 p90 -136.47 134.95 38.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 111.005 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -138.11 166.73 23.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.289 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.407 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 3.6 mm-40 -129.65 103.52 6.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.313 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.407 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.6 95.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 109.291 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.622 HG22 ' N ' ' A' ' 66' ' ' HIS . 11.1 mt -102.22 -109.95 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.622 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.3 OUTLIER -131.79 50.67 2.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.617 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . 0.411 ' CG ' ' O ' ' A' ' 67' ' ' GLN . 0.0 OUTLIER -72.73 60.14 0.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.15 . . . . 0.0 110.315 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 13.2 mt -63.67 174.34 1.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.128 . . . . 0.0 109.284 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.436 ' HB2' ' NH1' ' A' ' 69' ' ' ARG . 1.4 mtm105 -110.02 163.87 13.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 110.298 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . 0.416 ' O ' ' N ' ' A' ' 72' ' ' LYS . 0.1 OUTLIER -142.4 81.37 1.74 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.991 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 19.4 m -70.12 61.81 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 74' ' ' GLU . 15.0 mmtt 42.56 39.41 1.57 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.568 1.167 . . . . 0.0 109.296 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 35.9 mtp 66.61 -68.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 72' ' ' LYS . 1.4 tt0 39.46 78.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.336 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 -135.96 66.31 1.5 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 110.318 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 14.8 mtp85 39.05 90.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 110.278 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.4 176.05 4.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.286 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.72 163.11 14.09 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -171.88 -39.6 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.68 89.61 0.74 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -169.85 112.39 0.47 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -173.78 176.96 2.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.12 . . . . 0.0 109.299 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -168.72 156.86 8.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.123 . . . . 0.0 109.292 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.831 HG22 ' HG ' ' A' ' 85' ' ' LEU . 36.8 m -41.15 -80.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 0.0 110.401 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.885 HD12 HG12 ' A' ' 86' ' ' VAL . 0.4 OUTLIER -162.39 -43.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 109.328 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.885 HG12 HD12 ' A' ' 85' ' ' LEU . 8.1 p -175.4 58.69 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 18.3 t0 -132.6 62.13 1.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -59.66 -25.45 64.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -54.84 -61.65 2.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.453 1.096 . . . . 0.0 109.311 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 77.2 178.76 0.15 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.467 1.104 . . . . 0.0 109.34 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 10.6 p -73.94 60.53 0.75 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.575 1.172 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 60.63 150.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -176.14 127.42 0.21 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -177.7 151.35 0.71 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.31 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -178.61 123.84 0.1 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -143.78 81.07 1.68 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.4 ptmt -63.08 -176.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.137 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.01 90.93 0.46 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 109.334 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.504 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -65.17 85.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 110.264 -179.942 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.504 ' C ' ' O ' ' A' ' 9' ' ' GLU . 8.6 mtpt 31.54 61.12 0.28 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 3.9 p-80 -68.04 118.84 11.74 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 109.567 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.422 HG12 ' O ' ' A' ' 10' ' ' LYS . 3.5 p -177.83 130.0 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 109.329 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 8.3 m-70 -155.41 -170.25 3.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.571 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 10.3 t-20 -56.91 99.32 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.511 1.132 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 23.2 m-85 -78.58 174.02 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 111.032 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . 0.449 ' SD ' HG22 ' A' ' 19' ' ' THR . 1.3 ptt? -81.64 51.72 1.74 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 111.025 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 1.1 mmt -49.74 -39.17 36.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 111.006 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -114.54 77.23 1.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.449 HG22 ' SD ' ' A' ' 16' ' ' MET . 45.3 p -55.74 -57.67 11.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 110.4 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 15.1 tt0 -176.78 75.87 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.31 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.579 ' H ' HD23 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -75.04 58.56 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 109.306 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 1.4 m 38.16 90.31 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 110.408 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 41.37 -161.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.147 . . . . 0.0 109.28 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 38.3 mtt180 -133.5 159.87 39.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.327 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.583 ' O ' HG12 ' A' ' 25' ' ' VAL . 64.4 t 40.48 46.7 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.954 ' HG3' HD13 ' A' ' 33' ' ' LEU . 0.2 OUTLIER 42.28 52.42 4.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 -179.998 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.605 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 55.8 t30 57.89 44.75 19.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.25 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.672 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 77.6 -3.0 2.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.672 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 84.4 40.01 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.258 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -53.11 101.3 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.487 ' O ' ' N ' ' A' ' 35' ' ' GLU . 6.1 m-80 62.14 13.47 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.426 1.079 . . . . 0.0 109.273 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.619 ' CG1' ' O ' ' A' ' 32' ' ' VAL . 1.1 t 65.2 8.91 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.333 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.954 HD13 ' HG3' ' A' ' 26' ' ' LYS . 0.1 OUTLIER 64.37 11.91 6.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 1.0 OUTLIER -154.3 -40.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.302 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.933 ' HB3' HD23 ' A' ' 38' ' ' LEU . 0.0 OUTLIER 82.46 81.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.28 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.516 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 3.5 t -96.0 -15.54 22.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.401 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.608 ' HA ' ' CE1' ' A' ' 40' ' ' TYR . 0.4 OUTLIER -92.93 -14.51 27.46 Favored 'General case' 0 C--N 1.324 -0.508 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.933 HD23 ' HB3' ' A' ' 35' ' ' GLU . 1.7 mm? -94.16 -41.94 9.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.091 . . . . 0.0 109.279 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.516 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 2.1 pp -68.02 -50.48 58.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . 0.63 ' CD1' ' C ' ' A' ' 40' ' ' TYR . 0.0 OUTLIER -74.08 -173.55 1.65 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.534 1.146 . . . . 0.0 111.022 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.511 ' N ' ' CG ' ' A' ' 40' ' ' TYR . 0.0 OUTLIER 179.32 172.35 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 179.965 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 8.9 m120 -157.68 -59.55 0.08 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.317 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 8.8 t -64.89 134.09 53.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.521 1.138 . . . . 0.0 110.43 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.66 111.3 23.26 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.448 1.092 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 72.7 mt -78.66 56.48 1.85 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.139 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 18.3 t -145.17 79.04 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.418 1.074 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 6.1 mttp -68.83 90.23 0.42 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.428 1.08 . . . . 0.0 109.299 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.44 73.33 1.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.506 HD13 ' HA ' ' A' ' 49' ' ' ILE . 0.7 OUTLIER -45.41 164.05 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . 0.469 ' N ' ' CG2' ' A' ' 49' ' ' ILE . 0.2 OUTLIER -172.0 95.03 0.15 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.105 . . . . 0.0 109.282 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -109.21 -60.87 1.7 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.601 179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -167.51 128.94 1.53 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 23.4 mmtt -88.0 -53.91 4.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.278 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.781 HG22 ' N ' ' A' ' 55' ' ' ARG . 1.8 p -134.23 -105.19 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.335 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . 0.781 ' N ' HG22 ' A' ' 54' ' ' VAL . 4.5 mmm180 58.58 87.82 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.13 145.39 46.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 5.1 t-160 -120.02 75.75 1.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.598 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.5 170.05 11.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.3 144.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 110.316 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.22 179.66 8.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.33 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 80.4 m-85 -97.99 149.1 22.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 111.007 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -139.96 175.74 9.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.474 1.109 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.403 ' O ' ' HB2' ' A' ' 64' ' ' ALA . 18.0 mp0 -58.23 171.57 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.58 95.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.34 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.669 HG22 ' O ' ' A' ' 65' ' ' ILE . 2.7 mt 55.9 92.82 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -130.77 75.13 1.64 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.597 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -146.65 149.48 33.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 110.303 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -161.76 132.05 4.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 0.0 109.275 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 178.12 150.42 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 110.308 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 3.3 m -165.55 168.19 16.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.991 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 11.2 p -111.43 -10.4 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 51.99 72.55 0.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 67.7 mtm 52.12 173.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 111.042 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -103.27 120.06 40.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.322 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -49.36 154.79 0.82 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.7 ptt180 -165.52 128.25 2.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.496 1.123 . . . . 0.0 110.278 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.45 ' O ' ' O ' ' A' ' 78' ' ' LEU . 0.0 OUTLIER -173.55 178.4 2.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.251 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.45 ' O ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER 45.36 -171.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.098 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 3.5 t30 42.04 54.3 4.08 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.542 1.151 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 80.2 m-20 -154.09 152.4 30.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.301 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 7.6 mt-30 62.02 169.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -148.68 176.99 9.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 15.5 p-10 -142.4 94.75 2.69 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.318 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 31.0 p -112.19 61.59 0.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.412 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -125.22 3.12 7.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . . . . . . . . . 31.4 t -115.32 55.49 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.437 1.086 . . . . 0.0 109.314 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.542 ' OD2' HG22 ' A' ' 91' ' ' THR . 0.5 OUTLIER 60.01 77.35 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.77 -26.29 65.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -175.26 86.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.269 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . 0.429 ' O ' ' HB ' ' A' ' 91' ' ' THR . 31.9 mmtm 55.29 -171.79 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 109.25 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.542 HG22 ' OD2' ' A' ' 87' ' ' ASP . 0.2 OUTLIER 176.41 -34.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 110.381 -179.969 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.306 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.338 -0.245 . . . . 0.0 110.338 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -154.76 151.18 28.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.483 HD13 ' HA ' ' A' ' 3' ' ' LEU . 2.7 mm? -112.52 142.76 44.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.7 mp0 -144.13 170.42 15.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.9 mp -47.15 -66.28 0.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.504 1.128 . . . . 0.0 109.322 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.545 ' O ' ' C ' ' A' ' 7' ' ' LYS . 77.6 p 44.26 -166.67 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 110.417 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.545 ' C ' ' O ' ' A' ' 6' ' ' THR . 7.4 mtmt 28.69 86.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -95.38 69.94 3.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 109.264 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -91.11 27.0 1.98 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.291 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -116.02 -43.96 2.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 109.35 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 8.3 m170 55.16 172.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.628 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 14' ' ' ASN . 0.3 OUTLIER -129.31 6.78 2.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 54.8 m170 65.61 -75.42 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 109.646 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . 0.432 ' N ' ' O ' ' A' ' 12' ' ' VAL . 7.8 t-20 -177.12 91.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 15.6 m-85 -158.03 92.22 1.16 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.122 . . . . 0.0 110.951 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 9.3 ptp 177.97 -35.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 111.024 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -91.03 -46.61 8.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.975 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 168.64 113.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 109.304 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -53.93 -37.96 64.39 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 110.385 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.43 ' C ' ' N ' ' A' ' 22' ' ' THR . 1.2 tt0 -177.05 37.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.688 ' O ' HD12 ' A' ' 21' ' ' LEU . 4.0 pp 40.39 30.52 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 109.328 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.43 ' N ' ' C ' ' A' ' 20' ' ' GLN . 3.2 m -79.86 86.38 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.454 1.097 . . . . 0.0 110.43 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.38 -175.44 4.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.567 ' HD2' ' HB3' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -91.35 -162.57 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.322 179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.79 HG13 ' HB3' ' A' ' 28' ' ' ALA . 7.2 p -85.79 47.71 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.471 ' CB ' ' O ' ' A' ' 25' ' ' VAL . 0.1 OUTLIER 85.15 51.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.406 ' C ' ' O ' ' A' ' 26' ' ' LYS . 35.6 t30 39.64 30.53 0.06 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.79 ' HB3' HG13 ' A' ' 25' ' ' VAL . . . -73.12 -10.44 59.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.324 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.567 ' HB3' ' HD2' ' A' ' 24' ' ' ARG . . . -148.93 -51.3 0.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.555 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.37 18.15 4.2 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.552 1.158 . . . . 0.0 109.286 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.555 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 0.9 OUTLIER 86.28 8.52 0.28 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.323 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.68 HG12 ' O ' ' A' ' 32' ' ' VAL . 98.5 t 39.46 30.26 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.0 OUTLIER 69.62 -57.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.104 . . . . 0.0 109.312 -179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.409 ' N ' HD23 ' A' ' 33' ' ' LEU . 5.3 ttm180 -82.33 -45.24 15.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.155 . . . . 0.0 110.267 -179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.843 ' CD ' HD23 ' A' ' 38' ' ' LEU . 0.2 OUTLIER 70.82 40.09 1.0 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.117 . . . . 0.0 110.26 179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 1.5 m -87.39 41.08 0.96 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 110.366 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 1.106 ' O ' HD13 ' A' ' 38' ' ' LEU . 0.6 OUTLIER -142.85 10.44 1.78 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.138 . . . . 0.0 107.986 179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 1.106 HD13 ' O ' ' A' ' 37' ' ' TRP . 0.0 OUTLIER -140.52 -39.69 0.43 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.449 ' CG1' ' O ' ' A' ' 35' ' ' GLU . 1.5 pt -94.27 -16.51 7.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -57.18 -172.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 111.033 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.15 124.45 24.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.113 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 12.7 t-20 -102.61 -58.52 1.86 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 14.9 t -39.31 146.12 0.1 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.391 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 64.62 106.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.692 ' O ' HD12 ' A' ' 45' ' ' LEU . 1.8 pp -146.11 61.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 109.324 179.919 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.534 HG13 ' O ' ' A' ' 46' ' ' VAL . 11.7 p -138.7 109.04 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.315 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.6 152.99 20.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.272 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.37 116.96 3.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.277 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.5 pt -55.27 178.06 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.285 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -153.5 -85.81 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 109.295 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.416 ' O ' ' HB2' ' A' ' 52' ' ' ALA . 0.9 OUTLIER 70.7 84.73 0.14 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.617 -179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.416 ' HB2' ' O ' ' A' ' 51' ' ' HIS . . . 179.99 143.26 0.17 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.6 -37.41 5.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.574 1.171 . . . . 0.0 109.281 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 4.1 p -152.08 23.19 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.33 128.94 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.135 . . . . 0.0 110.318 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.99 156.26 26.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 13.0 p80 -179.0 85.72 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 109.614 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 21.7 mt-30 -92.75 171.79 8.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.323 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 1.1 ptp85 -134.82 169.78 16.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 110.294 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.528 ' O ' ' CG ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -147.98 178.35 8.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.528 ' CG ' ' O ' ' A' ' 60' ' ' LYS . 43.0 m-85 -167.33 108.11 0.61 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.972 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.449 ' O ' ' C ' ' A' ' 63' ' ' GLN . 0.9 OUTLIER -122.78 176.9 5.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.449 ' C ' ' O ' ' A' ' 62' ' ' LEU . 5.8 mt-30 34.81 86.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.283 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' A' ' 63' ' ' GLN . . . -179.57 95.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.504 HG22 ' N ' ' A' ' 66' ' ' HIS . 5.3 mm -132.0 -100.91 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.504 ' N ' HG22 ' A' ' 65' ' ' ILE . 4.9 m170 -131.52 51.87 2.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.606 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 40.47 88.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.143 . . . . 0.0 110.288 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 27.1 mt -75.75 131.76 40.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 11.3 ptt180 179.03 150.26 0.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 88.4 p -95.52 170.03 9.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.0 109.96 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 9.3 p -103.05 15.81 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 0.0 109.301 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 47.82 88.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 109.303 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -94.69 136.03 35.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 111.031 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.3 pt-20 -162.02 126.54 3.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -51.47 171.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.309 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.8 120.12 7.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.368 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -121.87 141.94 50.76 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.323 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 177.63 -37.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.584 1.178 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -79.08 55.77 1.87 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 10.7 t70 -139.38 -56.72 0.59 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.127 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 14.0 mt-30 -99.51 108.6 21.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.291 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -174.18 54.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -101.3 104.51 15.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 3.4 t -173.46 114.25 0.23 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.558 1.161 . . . . 0.0 110.434 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 86' ' ' VAL . 1.1 pt? -175.83 -39.34 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.571 HG22 ' O ' ' A' ' 86' ' ' VAL . 5.5 p 40.24 53.38 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.539 1.149 . . . . 0.0 109.335 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 87' ' ' ASP . 15.9 p-10 177.76 106.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.645 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.7 OUTLIER -89.45 12.67 15.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.645 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 80.41 57.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 1.1 tptt -168.85 106.04 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.133 . . . . 0.0 109.3 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 63.9 p -133.94 87.27 2.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 110.406 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.157 . . . . 0.0 110.292 -179.996 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.74 112.41 3.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.284 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 68.46 139.33 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 109.336 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -75.69 155.84 35.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 110.285 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -47.37 131.05 13.62 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 65.1 p -46.23 118.58 1.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 0.0 110.432 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.19 114.49 3.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -164.97 -77.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 67.5 9.57 7.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 110.322 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.63 -43.3 2.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.6 m80 56.17 61.61 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.098 . . . . 0.0 109.623 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 39.5 t 66.16 130.98 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.322 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -88.17 -63.61 1.27 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.622 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 16.5 p-10 174.94 95.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 109.281 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 37.4 m-85 -113.41 -52.84 2.74 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.981 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . 0.492 ' C ' ' CG ' ' A' ' 17' ' ' MET . 1.4 mtt -84.06 -53.44 5.54 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.562 1.164 . . . . 0.0 111.002 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.492 ' CG ' ' C ' ' A' ' 16' ' ' MET . 0.1 OUTLIER 66.16 122.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.146 . . . . 0.0 110.985 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 43.37 87.51 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 109.313 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 67.4 p -89.88 65.75 6.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.381 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.487 ' HB3' HD23 ' A' ' 21' ' ' LEU . 1.3 mt-30 -174.98 -47.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.287 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.487 HD23 ' HB3' ' A' ' 20' ' ' GLN . 0.6 OUTLIER -148.75 101.52 3.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.451 ' O ' ' O ' ' A' ' 23' ' ' LYS . 8.8 t -113.53 28.22 8.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.457 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.673 ' HG2' ' HB3' ' A' ' 28' ' ' ALA . 3.5 tptt -60.01 -142.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.342 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.519 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.2 OUTLIER -170.76 -142.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.687 HG13 ' HA ' ' A' ' 28' ' ' ALA . 7.2 p 32.8 39.32 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.283 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.551 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 10.0 tptt 66.33 57.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.301 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.709 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 2.9 t-20 86.51 -45.82 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.709 ' HB3' ' O ' ' A' ' 27' ' ' ASN . . . 87.45 -24.0 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.263 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.782 ' HB1' ' HE1' ' A' ' 37' ' ' TRP . . . -88.95 -50.27 6.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 31' ' ' ASN . . . 57.03 17.33 3.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.313 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.489 ' CB ' ' O ' ' A' ' 30' ' ' ALA . 3.0 t-20 80.82 18.25 0.52 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.779 HG12 ' O ' ' A' ' 32' ' ' VAL . 37.2 t 43.14 27.42 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.276 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.431 ' N ' ' C ' ' A' ' 31' ' ' ASN . 6.0 tp 38.07 31.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.292 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.56 ' O ' ' CB ' ' A' ' 35' ' ' GLU . 17.4 ttm-85 -174.83 -33.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.926 ' HB3' HD23 ' A' ' 38' ' ' LEU . 1.5 mt-10 90.38 85.01 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.31 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.538 ' HB ' HG21 ' A' ' 32' ' ' VAL . 1.2 m -95.86 -22.51 17.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 110.448 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.782 ' HE1' ' HB1' ' A' ' 29' ' ' ALA . 0.2 OUTLIER -86.33 -12.74 48.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 108.006 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.926 HD23 ' HB3' ' A' ' 35' ' ' GLU . 2.5 mm? -93.64 -34.95 13.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.476 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.5 pp -82.3 -37.36 14.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . 0.415 ' CD1' ' O ' ' A' ' 37' ' ' TRP . 0.9 OUTLIER 53.49 177.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.49 ' CD ' ' N ' ' A' ' 42' ' ' ASN . 0.0 OUTLIER -63.95 -41.79 97.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . 0.49 ' N ' ' CD ' ' A' ' 41' ' ' LYS . 43.5 t30 57.97 106.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 109.318 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.439 ' OG1' ' NZ ' ' A' ' 41' ' ' LYS . 39.2 m -41.85 104.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 110.45 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 6.3 pttt -56.19 113.97 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 109.292 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -105.59 56.88 0.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 1.094 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.442 HG13 ' O ' ' A' ' 46' ' ' VAL . 7.5 p -135.6 71.1 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.148 . . . . 0.0 109.262 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt 66.14 43.59 2.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 109.305 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 15.1 ptmt -55.05 -176.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . . . . . . . . . 1.2 pp -57.54 179.48 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 0.0 109.312 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 34.6 t70 62.08 123.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -108.77 -41.89 4.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 109.583 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 60.81 150.96 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 73.74 -59.07 0.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.117 . . . . 0.0 109.285 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 39.6 t 42.52 63.05 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -140.84 81.0 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 110.32 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.15 63.7 4.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER 178.51 108.37 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.594 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 26.0 pt20 -147.18 172.93 13.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 110.369 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 15.9 mtm-85 65.55 68.76 0.47 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.114 . . . . 0.0 110.296 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.464 ' O ' ' CG ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -91.49 137.71 32.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.513 ' O ' HD23 ' A' ' 62' ' ' LEU . 83.8 m-85 -160.05 91.63 0.96 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 110.957 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.513 HD23 ' O ' ' A' ' 61' ' ' PHE . 0.4 OUTLIER 171.01 -53.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.326 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.567 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 1.1 pt20 33.92 -150.19 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.152 . . . . 0.0 110.353 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.567 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 75.4 97.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.251 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.484 HD13 ' H ' ' A' ' 65' ' ' ILE . 0.2 OUTLIER -68.36 -21.21 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -104.29 70.66 0.98 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.437 1.086 . . . . 0.0 109.574 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.81 57.1 2.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.359 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.402 ' O ' ' CG ' ' A' ' 69' ' ' ARG . 5.5 mt 53.23 177.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.273 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.402 ' CG ' ' O ' ' A' ' 68' ' ' LEU . 0.0 OUTLIER -179.57 81.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 110.307 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -171.68 127.08 0.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.96 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 48.4 t -92.17 60.56 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER 41.5 67.47 0.55 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 109.313 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 1.8 mtp -98.73 -40.59 8.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 61.41 126.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -86.03 114.06 22.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.515 1.135 . . . . 0.0 110.319 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 13.5 mtm180 58.64 113.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 110.277 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.14 -80.82 0.22 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.513 HD12 ' ND2' ' A' ' 79' ' ' ASN . 1.0 OUTLIER -146.79 -179.35 6.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 0.0 109.308 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . 0.513 ' ND2' HD12 ' A' ' 78' ' ' LEU . 39.2 m-80 40.95 40.33 1.0 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 109.254 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -138.85 114.5 9.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.132 . . . . 0.0 109.28 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 18.6 pt20 -142.33 -46.16 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.454 1.096 . . . . 0.0 110.316 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -120.66 51.34 1.24 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.348 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 67.71 -80.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.515 1.135 . . . . 0.0 109.291 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . . . . . . . . . 39.9 p 41.11 63.34 1.23 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 110.402 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.804 ' CD1' HG23 ' A' ' 86' ' ' VAL . 0.4 OUTLIER -176.38 -38.07 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 109.288 179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.804 HG23 ' CD1' ' A' ' 85' ' ' LEU . 41.3 t -118.16 59.01 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . . . . . . . . . 8.5 p-10 179.87 -36.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.523 HD23 ' N ' ' A' ' 85' ' ' LEU . 0.3 OUTLIER -77.09 2.59 14.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -79.04 -52.72 7.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.303 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 1.1 mmmt 67.97 -171.55 0.19 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.259 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 14.7 t -66.62 -10.35 44.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.397 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 46.0 mt-30 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.304 -179.976 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.4 mmm-85 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.711 ' O ' HD22 ' A' ' 3' ' ' LEU . 5.8 mmtt 67.14 154.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.711 HD22 ' O ' ' A' ' 2' ' ' LYS . 1.9 mm? -132.82 164.04 27.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.281 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -136.85 147.15 46.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.258 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 178.68 121.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 5.0 t -172.32 117.1 0.35 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.414 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.0 ptmt -63.19 130.3 43.99 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.321 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -178.17 95.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.519 ' O ' ' C ' ' A' ' 10' ' ' LYS . 3.8 mt-10 -68.61 86.2 0.31 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 110.317 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.519 ' C ' ' O ' ' A' ' 9' ' ' GLU . 13.4 mtmt 30.88 52.38 0.14 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.333 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.713 ' O ' HG23 ' A' ' 12' ' ' VAL . 22.4 p-80 48.39 93.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.568 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.713 HG23 ' O ' ' A' ' 11' ' ' HIS . 0.9 OUTLIER 163.09 146.85 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.257 179.963 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 19.4 t-80 -162.89 145.49 10.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.565 1.166 . . . . 0.0 109.614 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -56.67 94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.568 1.167 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -94.51 -50.32 5.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 111.036 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -171.94 105.05 0.19 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.977 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 20.9 mtt -69.8 -45.05 68.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 110.973 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.9 p-10 168.55 77.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.52 1.138 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 10.7 p -112.08 57.42 0.64 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 110.405 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 22.1 tt0 -176.71 -69.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.338 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.481 HD12 ' N ' ' A' ' 22' ' ' THR . 1.5 pp -51.64 -55.51 18.93 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 0.0 109.281 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.481 ' N ' HD12 ' A' ' 21' ' ' LEU . 1.4 m 38.12 90.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 110.42 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.41 ' C ' ' O ' ' A' ' 22' ' ' THR . 23.2 tptt 38.44 -136.87 0.08 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.531 ' CG ' ' N ' ' A' ' 25' ' ' VAL . 0.0 OUTLIER -149.12 -145.36 0.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 0.0 110.281 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.752 ' O ' HG12 ' A' ' 25' ' ' VAL . 55.4 t 46.57 54.14 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 109.325 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.535 ' N ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER 47.8 24.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.698 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 8.7 t30 52.72 85.16 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.702 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . 83.81 -4.69 1.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.702 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 85.36 34.03 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.287 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -44.89 101.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.445 ' O ' ' N ' ' A' ' 33' ' ' LEU . 6.5 m-20 49.05 24.03 0.83 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.752 ' O ' HG23 ' A' ' 32' ' ' VAL . 0.9 OUTLIER 38.56 31.12 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 31' ' ' ASN . 1.1 mt 41.89 65.18 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.527 1.142 . . . . 0.0 109.306 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.428 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.8 mtm180 167.84 -31.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.428 ' CG ' ' O ' ' A' ' 34' ' ' ARG . 19.7 pt-20 43.21 65.52 0.95 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.459 1.099 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -112.94 0.59 15.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 1.136 . . . . 0.0 110.407 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.633 ' CE3' HD22 ' A' ' 38' ' ' LEU . 1.5 p-90 -75.0 0.34 16.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 108.022 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.633 HD22 ' CE3' ' A' ' 37' ' ' TRP . 3.3 mm? -81.41 -32.75 32.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.627 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.1 pt -101.79 -54.97 6.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . 0.627 ' CD1' ' C ' ' A' ' 39' ' ' ILE . 35.7 p90 34.88 46.11 0.19 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 110.994 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.468 ' O ' ' CG ' ' A' ' 41' ' ' LYS . 0.0 OUTLIER -155.26 59.54 0.64 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -73.71 -53.61 9.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 44.6 p -63.52 137.85 58.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 110.406 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 5.5 mttt -100.87 64.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.337 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -80.44 62.15 4.44 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 10.9 p -171.65 127.4 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.18 159.26 42.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.284 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.48 105.13 0.4 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.462 HD12 ' N ' ' A' ' 51' ' ' HIS . 2.6 pp -53.7 177.8 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.289 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -102.42 81.27 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 109.347 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.462 ' N ' HD12 ' A' ' 49' ' ' ILE . 1.8 t-160 -59.46 -74.74 0.07 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.637 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -150.79 161.49 42.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.353 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -160.92 99.72 1.24 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.451 ' O ' HG13 ' A' ' 54' ' ' VAL . 6.9 p -176.63 101.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.62 86.02 4.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 15.7 mttp -45.31 141.96 2.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.257 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 13.0 t60 -177.01 104.26 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 0.0 109.614 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 19.9 pt20 -142.9 160.84 39.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 110.274 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 13.2 mtp180 -130.16 90.25 2.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 110.314 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 12.3 mttt -57.66 -163.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 109.283 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.527 ' C ' HD23 ' A' ' 62' ' ' LEU . 5.1 m-85 -119.24 165.47 14.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 111.009 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.527 HD23 ' C ' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -162.13 -46.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.362 179.938 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -52.92 118.14 3.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -149.6 20.83 0.92 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.766 HG22 ' O ' ' A' ' 65' ' ' ILE . 36.9 mt -103.85 68.48 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 34.3 m170 -79.96 75.73 6.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.585 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 50.1 -178.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.091 . . . . 0.0 110.303 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.1 pp -172.68 107.39 0.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.296 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 7.3 ptt-85 179.41 167.48 1.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.485 1.116 . . . . 0.0 110.278 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 70.7 m -97.09 171.02 8.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.002 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 68.0 t -80.73 -10.4 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 0.0 109.301 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 3.6 mttt 60.42 107.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 3.4 ptm -179.52 150.67 0.43 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -154.34 126.14 7.64 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 1.137 . . . . 0.0 110.272 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 15.4 pt20 -52.77 171.08 0.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.67 129.92 1.02 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 110.315 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.441 ' O ' ' C ' ' A' ' 78' ' ' LEU . 0.1 OUTLIER -123.07 137.72 54.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.439 1.087 . . . . 0.0 109.291 -179.936 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.441 ' C ' ' O ' ' A' ' 77' ' ' LYS . 0.2 OUTLIER -37.22 155.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 4.2 p30 -171.81 -40.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.88 114.73 9.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 10.8 mm100 64.43 117.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.107 . . . . 0.0 110.32 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -152.96 86.79 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 6.4 m-20 53.3 100.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.262 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.601 ' O ' HG23 ' A' ' 84' ' ' THR . 8.9 t -174.84 71.63 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.511 1.132 . . . . 0.0 110.369 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 87' ' ' ASP . 0.6 OUTLIER -109.06 -10.49 15.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 109.3 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.732 HG13 ' O ' ' A' ' 86' ' ' VAL . 0.3 OUTLIER 38.55 31.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.45 ' N ' ' O ' ' A' ' 85' ' ' LEU . 8.7 t0 -135.93 68.08 1.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -145.4 18.74 1.54 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.45 1.094 . . . . 0.0 109.269 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . . . . . . . . . . . -161.1 -65.87 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.304 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 2.8 mmmt 65.58 164.38 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 81.8 p 40.21 60.1 1.86 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 110.403 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.32 179.978 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.06 166.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -94.14 66.33 3.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 109.333 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 0.649 ' HB3' HD23 ' A' ' 5' ' ' LEU . 2.4 mt-10 -88.03 -57.15 3.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.13 . . . . 0.0 110.305 179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.649 HD23 ' HB3' ' A' ' 4' ' ' GLU . 0.6 OUTLIER -173.35 99.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.298 -179.976 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.407 ' O ' ' N ' ' A' ' 8' ' ' ALA . 82.7 p -127.52 57.46 1.51 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 110.381 179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.447 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 13.3 ptmt -70.02 61.16 0.19 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.975 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.447 ' HB3' ' O ' ' A' ' 7' ' ' LYS . . . 68.77 -88.77 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 -179.976 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 74.08 9.68 4.58 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.253 179.971 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -122.7 -43.38 2.27 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.32 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.419 ' O ' ' C ' ' A' ' 12' ' ' VAL . 0.2 OUTLIER 55.22 72.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.091 . . . . 0.0 109.619 -179.985 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.419 ' C ' ' O ' ' A' ' 11' ' ' HIS . 9.0 m 38.86 81.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.263 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.62 -61.22 1.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 109.64 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER 172.53 92.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 5.4 t80 -105.3 -47.54 3.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.976 -179.969 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 10.5 ptm -156.12 56.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.112 . . . . 0.0 110.997 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -111.69 -37.32 5.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.987 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.405 ' O ' ' C ' ' A' ' 19' ' ' THR . 0.4 OUTLIER -142.35 -69.23 0.36 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.302 -179.949 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.484 ' O ' ' CB ' ' A' ' 20' ' ' GLN . 7.3 p 37.62 67.18 0.39 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 110.42 -179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.484 ' CB ' ' O ' ' A' ' 19' ' ' THR . 3.9 tt0 84.45 -57.71 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.303 -179.991 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.419 ' O ' HD12 ' A' ' 21' ' ' LEU . 2.7 pp -177.29 115.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.817 ' O ' ' HB2' ' A' ' 28' ' ' ALA . 3.0 m -87.61 86.47 7.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.537 1.148 . . . . 0.0 110.356 -179.978 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.501 ' CB ' ' HB2' ' A' ' 27' ' ' ASN . 1.3 tptt 39.28 -130.59 0.25 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.475 1.11 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.839 ' O ' ' HB3' ' A' ' 28' ' ' ALA . 12.8 mtm180 -156.89 -131.14 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.296 179.946 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.599 ' O ' HG12 ' A' ' 25' ' ' VAL . 48.4 t -83.56 29.6 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.423 ' H ' ' C ' ' A' ' 24' ' ' ARG . 0.0 OUTLIER -128.76 -44.1 1.35 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.501 ' HB2' ' CB ' ' A' ' 23' ' ' LYS . 5.9 m-20 -142.28 61.67 1.44 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.336 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.839 ' HB3' ' O ' ' A' ' 24' ' ' ARG . . . -151.77 -29.67 0.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.432 1.082 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 31' ' ' ASN . . . -87.75 -46.25 9.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 0.0 109.335 179.953 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . 62.64 -81.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.974 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.669 ' C ' HG13 ' A' ' 32' ' ' VAL . 49.7 p30 -138.21 13.17 2.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.678 ' O ' HG23 ' A' ' 32' ' ' VAL . 1.3 m 61.0 15.24 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.68 -56.69 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.646 ' HB3' HG23 ' A' ' 36' ' ' THR . 1.7 mtt-85 -56.29 -37.41 69.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.503 ' HA ' HD13 ' A' ' 38' ' ' LEU . 6.4 pt-20 48.56 34.14 4.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.342 179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.646 HG23 ' HB3' ' A' ' 34' ' ' ARG . 1.8 p -71.25 -16.96 62.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.398 179.998 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.602 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.4 OUTLIER -93.02 -16.84 24.58 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 108.002 179.986 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.697 HD12 ' N ' ' A' ' 38' ' ' LEU . 1.0 OUTLIER -93.51 -43.78 8.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 -179.962 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.462 ' CG1' ' HA ' ' A' ' 36' ' ' THR . 1.1 pp -72.59 -34.62 48.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 3.6 m-85 55.32 108.82 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 110.957 179.946 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -154.64 146.3 23.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . 0.45 ' C ' HG22 ' A' ' 43' ' ' THR . 3.9 m120 -139.08 -63.93 0.51 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.45 HG22 ' C ' ' A' ' 42' ' ' ASN . 1.7 t 42.1 55.18 3.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.569 1.168 . . . . 0.0 110.406 180.0 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 4.7 ptmt -106.09 -15.8 14.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -71.41 75.28 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.259 -179.991 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 19.8 t -129.65 82.03 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 49' ' ' ILE . 0.0 OUTLIER -74.17 96.21 2.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.122 . . . . 0.0 109.334 179.948 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.02 72.7 0.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 47' ' ' LYS . 1.3 pt -58.0 178.92 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -90.21 78.56 6.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.304 179.955 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.452 ' O ' ' HB3' ' A' ' 52' ' ' ALA . 24.3 t60 -43.9 -69.58 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.602 -179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.452 ' HB3' ' O ' ' A' ' 51' ' ' HIS . . . 68.77 -171.42 0.18 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.87 -105.12 0.19 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 109.284 -179.985 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 33.9 m -98.89 51.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . 0.435 ' O ' ' N ' ' A' ' 57' ' ' HIS . 0.0 OUTLIER 39.32 88.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.342 -179.991 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.33 87.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 109.336 179.994 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . 0.435 ' N ' ' O ' ' A' ' 55' ' ' ARG . 70.2 t60 -125.27 -124.09 0.25 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.618 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . 0.425 ' H ' ' CG ' ' A' ' 57' ' ' HIS . 1.5 mm-40 -145.1 127.59 16.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 8.8 ptt180 -55.87 121.62 9.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.47 1.107 . . . . 0.0 110.295 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -68.46 -170.79 0.22 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 109.321 179.982 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 12.4 p90 -163.2 123.04 2.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 0.0 110.98 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -68.87 173.89 4.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.973 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -75.53 110.58 10.04 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 110.308 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -87.19 14.14 8.27 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.549 1.156 . . . . 0.0 109.305 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.684 HG22 ' O ' ' A' ' 65' ' ' ILE . 1.8 mt 53.88 91.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 18.6 t-80 -98.49 85.69 3.43 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.463 1.102 . . . . 0.0 109.633 179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 20.3 pt20 -136.11 145.42 45.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 110.282 -179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 3.3 pp -62.16 145.85 52.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -122.48 82.45 1.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 110.285 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 23.5 m -156.15 133.99 11.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.978 -179.958 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 3.7 p -96.07 22.01 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.147 . . . . 0.0 109.348 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -90.98 -170.99 2.85 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 18.4 ptp -133.75 171.57 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 11.4 pt-20 -39.56 136.69 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.291 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.35 169.71 5.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.324 179.954 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 2.5 mtt-85 56.93 58.8 3.81 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.288 -179.966 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.89 -57.21 1.34 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -112.08 163.17 14.6 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 0.0 109.248 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . . . . . . . . . 9.3 p-10 -171.87 -39.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.264 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 82' ' ' ALA . 11.8 p30 -143.02 88.66 2.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.962 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . 0.462 ' O ' ' HB3' ' A' ' 82' ' ' ALA . 0.0 OUTLIER 69.01 -64.49 0.33 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 110.282 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . 0.462 ' HB3' ' O ' ' A' ' 81' ' ' GLN . . . 69.29 139.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . . . . . . . . . 61.4 m-80 60.24 86.52 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.298 -179.992 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.737 ' O ' HG23 ' A' ' 84' ' ' THR . 11.9 t -174.24 59.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 110.378 179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -119.55 2.87 11.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.723 ' O ' HG12 ' A' ' 86' ' ' VAL . 10.9 t -147.87 73.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.437 ' O ' ' CB ' ' A' ' 88' ' ' LEU . 4.8 t0 -137.46 -154.05 0.52 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.319 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.437 ' CB ' ' O ' ' A' ' 87' ' ' ASP . 5.9 mt 84.03 -44.8 0.1 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 91' ' ' THR . . . -54.49 -48.01 72.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 26.8 tptt 64.95 -79.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.977 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . 0.456 ' O ' ' CB ' ' A' ' 92' ' ' GLN . 11.8 t -111.86 -10.23 14.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.405 179.995 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . 0.456 ' CB ' ' O ' ' A' ' 91' ' ' THR . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.25 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 19.0 ptt-85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -82.23 169.46 16.54 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 -179.971 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.6 mt -109.67 169.52 8.66 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -163.22 148.37 11.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.289 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 57.74 165.62 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.597 HG23 ' O ' ' A' ' 6' ' ' THR . 6.8 t -162.22 90.16 0.73 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.536 1.148 . . . . 0.0 110.422 179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' THR . 7.5 mmmt 23.64 -96.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.289 -179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.475 ' N ' ' O ' ' A' ' 6' ' ' THR . . . -76.44 126.0 30.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -140.39 13.36 2.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.268 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.552 ' O ' ' CG ' ' A' ' 11' ' ' HIS . 5.5 ptmm? -113.14 -32.91 6.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.598 ' O ' ' CD2' ' A' ' 11' ' ' HIS . 0.6 OUTLIER 62.06 128.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 109.638 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 65.6 t 65.65 131.91 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.416 ' HB2' ' NZ ' ' A' ' 10' ' ' LYS . 22.9 t-160 -133.98 -60.34 0.82 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.613 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -176.64 64.78 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.262 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -60.57 -163.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.998 179.967 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 2.1 mtm -87.91 83.5 7.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.966 -179.933 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -124.98 -65.58 1.02 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 111.01 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 61.77 91.27 0.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . . . . . . . . . 4.2 p -126.02 62.21 1.25 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 110.413 -179.973 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -170.21 -53.43 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.484 1.115 . . . . 0.0 110.31 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 16.1 mt -97.25 75.19 2.55 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . . . . . . . . . 2.1 m -93.19 -59.16 2.1 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 110.38 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.35 157.15 44.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.3 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.407 ' CG ' HG12 ' A' ' 25' ' ' VAL . 0.0 OUTLIER -127.96 155.64 43.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 110.354 179.951 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.621 HG22 ' O ' ' A' ' 25' ' ' VAL . 2.6 p 40.06 59.05 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.291 179.965 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.767 ' HB2' ' HB2' ' A' ' 30' ' ' ALA . 1.3 mptp? 67.63 -67.52 0.18 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.499 ' CB ' ' O ' ' A' ' 26' ' ' LYS . 6.9 t-20 82.11 44.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 179.959 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.721 ' O ' ' HB3' ' A' ' 29' ' ' ALA . . . -151.79 20.74 0.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.267 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.721 ' HB3' ' O ' ' A' ' 28' ' ' ALA . . . 87.97 33.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . 0.767 ' HB2' ' HB2' ' A' ' 26' ' ' LYS . . . -46.39 101.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.364 179.933 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.571 ' O ' HG22 ' A' ' 32' ' ' VAL . 1.0 OUTLIER 54.29 18.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 -179.965 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.575 HG11 ' HE1' ' A' ' 37' ' ' TRP . 2.4 m 45.88 20.87 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.469 ' N ' ' C ' ' A' ' 31' ' ' ASN . 0.7 OUTLIER 68.72 -59.07 0.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.266 179.939 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . 0.522 ' O ' ' CG ' ' A' ' 35' ' ' GLU . 1.3 tpt85 -61.31 -37.62 83.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.274 -179.946 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.854 ' CB ' HD23 ' A' ' 38' ' ' LEU . 6.1 pt-20 48.81 36.79 8.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 39' ' ' ILE . 0.9 OUTLIER -65.96 -20.99 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 110.419 179.965 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.575 ' HE1' HG11 ' A' ' 32' ' ' VAL . 0.1 OUTLIER -86.23 -8.58 57.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 107.98 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.854 HD23 ' CB ' ' A' ' 35' ' ' GLU . 2.6 mm? -93.99 -18.22 22.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.31 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.535 ' C ' ' CD1' ' A' ' 40' ' ' TYR . 1.7 pt -103.3 -45.05 10.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . 0.552 ' O ' ' CD2' ' A' ' 40' ' ' TYR . 21.6 p90 35.91 91.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.98 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.1 80.5 1.32 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 63.0 t30 -167.96 -57.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 69.5 p 45.96 -166.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.353 179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -115.54 -178.37 3.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 -179.957 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 1.6 mt 53.2 67.99 0.91 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.292 179.965 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . 78.4 t -109.21 -56.51 4.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.41 ' CG ' ' O ' ' A' ' 47' ' ' LYS . 1.3 tttt -81.27 56.13 2.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.28 125.52 23.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 -179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.461 HD12 ' N ' ' A' ' 51' ' ' HIS . 1.0 OUTLIER -54.71 176.43 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.29 179.99 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 12.8 t0 -96.08 -40.84 9.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.558 1.162 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . 0.461 ' N ' HD12 ' A' ' 49' ' ' ILE . 28.5 t-80 178.9 -79.72 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 109.587 180.0 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . -170.8 178.13 3.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 0.0 109.298 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.447 ' C ' ' CG1' ' A' ' 54' ' ' VAL . 0.0 OUTLIER -80.91 -34.08 33.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.279 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . 0.572 ' O ' HG22 ' A' ' 54' ' ' VAL . 0.3 OUTLIER 40.62 86.44 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.298 179.955 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -140.75 105.45 4.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.331 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.466 ' O ' ' CG ' ' A' ' 57' ' ' HIS . 0.0 OUTLIER -138.86 151.54 47.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 -179.996 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . 0.466 ' CG ' ' O ' ' A' ' 56' ' ' LYS . 60.9 m80 -156.82 55.01 0.53 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 109.597 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 9.9 pt20 39.07 85.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -116.68 59.35 0.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.331 179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -163.75 43.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.102 . . . . 0.0 109.343 -179.989 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -90.19 156.42 18.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 110.969 -179.934 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -130.84 154.17 48.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . 5.9 mm100 -124.17 -45.58 1.97 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.347 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . . . . . . . . . . . -149.53 -109.24 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . 0.623 HG22 ' N ' ' A' ' 66' ' ' HIS . 68.8 mt -132.51 -110.38 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 -179.966 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . 0.623 ' N ' HG22 ' A' ' 65' ' ' ILE . 0.2 OUTLIER -84.82 49.86 1.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.606 179.976 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 2.3 tt0 53.0 174.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 49.8 -172.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 -179.99 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 21.7 ptt180 -172.78 114.44 0.27 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 110.251 -179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 7.7 m 66.14 121.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 109.986 179.961 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . . . . . . . . . 41.8 t -107.62 63.82 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.531 1.144 . . . . 0.0 109.329 179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 9.0 pttt -173.91 62.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.322 -179.965 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -121.98 161.98 21.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 0.0 111.006 -179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 67.99 145.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 110.26 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 2.6 mt-30 -141.36 171.77 13.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 110.277 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 25.0 ptt-85 -173.13 166.42 4.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 110.29 179.963 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.02 174.2 10.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.139 . . . . 0.0 109.292 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . 0.619 HD12 ' OD1' ' A' ' 79' ' ' ASN . 0.3 OUTLIER -178.86 -41.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . 0.619 ' OD1' HD12 ' A' ' 78' ' ' LEU . 3.0 m120 -81.59 54.12 2.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 109.358 179.954 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -140.75 90.85 2.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -98.68 169.65 9.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -73.43 -23.08 60.07 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.975 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 84' ' ' THR . 11.0 t-20 62.14 142.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.405 ' C ' ' O ' ' A' ' 83' ' ' ASN . 1.4 m 38.16 87.87 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 110.414 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -110.12 -10.98 14.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.66 HG12 ' N ' ' A' ' 87' ' ' ASP . 70.4 t -123.2 -104.86 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.351 179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.66 ' N ' HG12 ' A' ' 86' ' ' VAL . 5.6 t0 57.29 176.71 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.44 ' C ' ' O ' ' A' ' 87' ' ' ASP . 0.7 OUTLIER 37.7 31.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 109.31 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.479 ' N ' ' O ' ' A' ' 87' ' ' ASP . . . -157.33 -58.06 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 109.284 -179.978 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 3.6 tptp 40.65 64.34 0.97 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.297 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 82.2 p 39.61 78.84 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 110.37 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 12.4 tt0 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 110.29 179.998 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -168.37 77.56 0.13 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.4 tp -175.26 164.52 3.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.288 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 5.8 pm0 -48.36 150.48 1.28 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.533 1.146 . . . . 0.0 110.323 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -168.16 74.65 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.434 1.084 . . . . 0.0 109.296 -179.955 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 75.4 p -110.1 72.45 0.79 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.555 1.159 . . . . 0.0 110.409 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.36 -18.45 63.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 0.0 109.331 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -92.55 -66.88 0.89 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.275 179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.52 ' O ' ' C ' ' A' ' 10' ' ' LYS . 0.4 OUTLIER 62.01 74.5 0.44 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 110.356 -179.93 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.52 ' C ' ' O ' ' A' ' 9' ' ' GLU . 0.6 OUTLIER 31.27 62.12 0.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.294 -179.96 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.508 ' O ' ' C ' ' A' ' 12' ' ' VAL . 7.3 m170 46.42 87.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.579 179.951 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.7 ' O ' HG23 ' A' ' 12' ' ' VAL . 18.5 m 32.19 87.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.557 1.16 . . . . 0.0 109.249 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 69.4 t60 -81.74 57.02 3.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.567 -179.982 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER 165.67 79.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.4 t80 -137.81 143.04 40.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.442 1.089 . . . . 0.0 110.988 -179.984 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' MET . . . . . . . . . . . . . 6.9 mtt 41.28 54.93 3.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 111.04 -179.964 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . 0.4 ' O ' ' O ' ' A' ' 18' ' ' ASP . 1.3 mmt -75.25 -34.35 61.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 111.032 -179.999 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.502 ' H ' HD23 ' A' ' 21' ' ' LEU . 0.3 OUTLIER 60.88 118.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -179.992 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' THR . . . . . 0.418 ' C ' ' O ' ' A' ' 18' ' ' ASP . 0.2 OUTLIER 36.67 59.55 1.01 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 110.421 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' O ' ' C ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -175.52 -38.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 110.304 -179.953 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.502 HD23 ' H ' ' A' ' 18' ' ' ASP . 0.3 OUTLIER -40.13 -62.0 0.8 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 -179.971 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' THR . . . . . 0.408 ' O ' ' C ' ' A' ' 23' ' ' LYS . 0.9 OUTLIER -138.48 113.42 9.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 110.38 -179.984 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 22' ' ' THR . 5.8 tptt 39.5 -142.72 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -129.73 -134.59 0.22 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 110.26 -179.975 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.51 ' C ' ' CD ' ' A' ' 26' ' ' LYS . 7.6 p -84.73 49.58 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.51 ' CD ' ' C ' ' A' ' 25' ' ' VAL . 7.8 mptt 71.81 14.96 5.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 30.7 t-20 60.91 53.25 3.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -84.64 -16.46 41.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 109.26 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -178.03 37.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -60.14 -20.73 59.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.45 1.094 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' ASN . . . . . 0.537 ' O ' ' CD1' ' A' ' 37' ' ' TRP . 68.0 m-80 -70.26 -37.99 75.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 109.313 179.983 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 55.8 t -79.83 -9.52 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.294 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.675 HD13 ' O ' ' A' ' 33' ' ' LEU . 1.8 tm? -61.19 -29.53 69.86 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.333 179.94 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -115.69 -25.24 7.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 110.303 -179.995 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.509 ' HB3' HD21 ' A' ' 38' ' ' LEU . 2.4 mm-40 62.38 39.37 12.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.123 . . . . 0.0 110.294 179.971 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 36' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.51 34.95 3.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.385 179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 37' ' ' TRP . . . . . 0.537 ' C ' HD13 ' A' ' 38' ' ' LEU . 0.5 OUTLIER -143.15 10.61 1.73 Allowed 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . 0.647 ' N ' HD13 ' A' ' 38' ' ' LEU . 0.0 OUTLIER -141.08 -0.26 1.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 109.316 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 22.0 pt -104.47 -47.2 9.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 109.28 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . 13.7 m-85 59.01 99.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.974 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.03 -39.03 1.79 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 0.0 109.337 179.96 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 42' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -156.01 -71.81 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.313 -179.971 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 12.3 t -115.52 170.07 8.7 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 110.389 -179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 44' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.45 106.13 18.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.404 ' O ' HD12 ' A' ' 45' ' ' LEU . 1.1 pp -80.28 55.3 2.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 0.434 HG13 ' N ' ' A' ' 47' ' ' LYS . 14.7 p -143.91 -47.34 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.434 ' N ' HG13 ' A' ' 46' ' ' VAL . 0.0 OUTLIER -140.4 154.85 46.84 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 0.0 109.299 179.962 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.404 ' O ' ' C ' ' A' ' 49' ' ' ILE . 0.4 OUTLIER -54.14 159.99 1.7 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 179.987 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 49' ' ' ILE . . . . . 0.471 ' HA ' HD12 ' A' ' 49' ' ' ILE . 0.4 OUTLIER -40.16 157.18 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 -179.988 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -166.18 -43.25 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 51' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -80.44 -39.15 28.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.573 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . . . . . . . . . . . 49.24 -175.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.261 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 53' ' ' LYS . . . . . 0.457 ' HA ' ' NH1' ' A' ' 55' ' ' ARG . 0.8 OUTLIER -91.81 51.12 1.79 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.333 179.978 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 54' ' ' VAL . . . . . . . . . . . . . 21.9 t -127.98 65.7 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 -179.978 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 55' ' ' ARG . . . . . 0.51 ' CG ' ' N ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -130.38 -150.18 0.42 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.524 1.14 . . . . 0.0 110.269 -179.978 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.51 ' N ' ' CG ' ' A' ' 55' ' ' ARG . 0.0 OUTLIER -70.01 119.72 14.64 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 109.283 -179.983 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 57' ' ' HIS . . . . . . . . . . . . . 14.3 t60 -150.83 58.08 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.53 1.144 . . . . 0.0 109.6 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 58' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 55.8 100.6 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 59' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -55.35 169.11 0.3 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 110.274 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 60' ' ' LYS . . . . . 0.426 ' O ' ' CD2' ' A' ' 61' ' ' PHE . 0.0 OUTLIER -128.12 174.18 9.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.286 179.99 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 61' ' ' PHE . . . . . 0.426 ' CD2' ' O ' ' A' ' 60' ' ' LYS . 0.7 OUTLIER -176.09 179.98 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.975 -179.946 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 62' ' ' LEU . . . . . 0.451 ' H ' HD23 ' A' ' 62' ' ' LEU . 0.2 OUTLIER -84.6 -48.07 9.89 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.488 1.118 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . 0.692 ' O ' ' HB3' ' A' ' 64' ' ' ALA . 3.1 pt20 -116.87 -46.62 2.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.317 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 64' ' ' ALA . . . . . 0.692 ' HB3' ' O ' ' A' ' 63' ' ' GLN . . . 83.65 100.72 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 109.281 179.956 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 65' ' ' ILE . . . . . . . . . . . . . 2.9 pt -131.9 -105.82 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.295 -179.962 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -154.4 28.99 0.44 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.599 179.991 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . 3.3 mt-30 -149.46 176.62 10.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 68' ' ' LEU . . . . . 0.55 HD12 ' N ' ' A' ' 69' ' ' ARG . 2.0 pp -146.06 179.36 7.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.55 ' N ' HD12 ' A' ' 68' ' ' LEU . 0.0 OUTLIER 66.43 162.61 0.16 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.569 1.168 . . . . 0.0 110.326 -179.977 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 70' ' ' SER . . . . . . . . . . . . . 68.4 p -142.07 143.42 33.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 110.002 179.974 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 71' ' ' VAL . . . . . 0.483 HG12 ' O ' ' A' ' 71' ' ' VAL . 96.6 t -86.49 60.44 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.285 -179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 66.84 104.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -64.1 172.31 2.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 111.014 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 64.58 123.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.29 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -47.2 173.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.297 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 8.8 ptt180 -147.47 135.25 21.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.145 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.84 160.19 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -124.15 -91.09 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 109.294 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . 0.423 ' CB ' ' HB2' ' A' ' 82' ' ' ALA . 11.4 m-20 48.69 24.51 0.81 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.304 -179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 80' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 45.56 91.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 179.964 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 46.3 tt0 39.59 78.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.442 1.089 . . . . 0.0 110.272 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . 0.423 ' HB2' ' CB ' ' A' ' 79' ' ' ASN . . . -84.16 81.64 8.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 83' ' ' ASN . . . . . 0.428 ' C ' HG22 ' A' ' 84' ' ' THR . 5.1 m120 58.05 -88.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.305 -179.984 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 84' ' ' THR . . . . . 0.532 ' O ' HG23 ' A' ' 86' ' ' VAL . 3.3 t 41.22 57.27 2.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.361 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 85' ' ' LEU . . . . . 0.728 HD12 ' HB2' ' A' ' 87' ' ' ASP . 0.2 OUTLIER -67.08 -10.92 55.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.988 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 84' ' ' THR . 39.1 t 40.56 63.82 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 87' ' ' ASP . . . . . 0.728 ' HB2' HD12 ' A' ' 85' ' ' LEU . 0.6 OUTLIER -126.97 73.1 1.39 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.273 -179.969 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 88' ' ' LEU . . . . . 0.515 ' O ' ' HB3' ' A' ' 89' ' ' ALA . 0.7 OUTLIER -89.66 15.45 9.54 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.993 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 89' ' ' ALA . . . . . 0.515 ' HB3' ' O ' ' A' ' 88' ' ' LEU . . . 72.13 63.21 0.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.132 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 90' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -85.41 -83.36 0.17 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 91' ' ' THR . . . . . . . . . . . . . 71.4 p 45.82 62.72 2.1 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 0.0 110.421 -179.992 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 92' ' ' GLN . . . . . . . . . . . . . 21.5 tt0 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.308 -179.998 . . . . . . . . 0 0 . 1 stop_ save_