data_1ihq_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 1ihq _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.548 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 6.7 tp . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.401 ' CG ' ' N ' ' A' ' 9' ' ' ALA . 8.4 pt-20 -75.28 -40.83 58.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.341 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.401 ' N ' ' CG ' ' A' ' 8' ' ' GLU . . . -66.97 -45.84 76.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -71.52 -39.19 70.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.548 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.1 ttt-85 -61.84 -32.87 73.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.4 ttt85 -80.3 -32.98 37.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.297 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.496 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -72.52 -33.55 66.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.488 ' CG1' ' HB3' ' B' ' 13' ' ' LYS . 0.1 OUTLIER -76.0 -47.82 30.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.477 ' N ' HG22 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -63.66 -41.17 98.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.4 m -67.74 -56.21 10.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.029 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.479 ' CD1' HD11 ' B' ' 14' ' ' ILE . 81.8 mt -53.62 -38.25 63.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.331 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -60.4 -50.91 71.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -58.95 -39.81 82.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.42 1.075 . . . . 0.0 110.351 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.472 ' CG ' HD23 ' A' ' 24' ' ' LEU . 42.3 tt0 -69.27 -32.5 71.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.6 OUTLIER -64.01 -47.17 81.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -75.8 -24.34 55.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 111.0 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 m-70 -75.32 -44.04 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.613 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.472 HD23 ' CG ' ' A' ' 20' ' ' GLN . 3.1 mp -79.34 -28.33 42.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.414 ' CA ' HD12 ' B' ' 24' ' ' LEU . 26.0 tt0 -68.9 -46.91 67.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 110.316 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 72.5 m-20 -76.44 -31.38 57.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -69.06 -59.33 3.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.542 ' CG1' ' N ' ' A' ' 29' ' ' ALA . 0.4 OUTLIER -56.11 -52.43 50.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.542 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -46.78 -64.33 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.9 ttt85 -55.88 -24.1 35.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.239 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.509 ' CD2' ' HE2' ' B' ' 32' ' ' LYS . 3.0 tp -69.98 -60.88 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.574 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.4 OUTLIER -49.69 -33.15 14.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.38 -30.37 42.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 31' ' ' LEU . 4.2 tt -79.5 -51.13 9.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.613 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 31.2 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . . . . . . . . . 76.9 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.469 ' O ' HG23 ' B' ' 14' ' ' ILE . 5.0 ttm180 -68.2 -42.79 79.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . 0.484 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 1.2 ptp180 -78.08 -24.94 47.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . 0.488 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.6 OUTLIER -79.46 -36.18 39.21 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.516 HG21 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -70.38 -46.14 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.516 ' N ' HG21 ' B' ' 14' ' ' ILE . 1.6 ttp-105 -66.51 -46.39 76.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.337 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 47.0 t -62.69 -53.1 59.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.984 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . 0.445 ' CD1' HD13 ' A' ' 14' ' ' ILE . 64.7 mt -55.84 -41.39 74.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -55.11 -50.21 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 110.265 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -58.3 -41.88 85.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.303 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.433 ' HG2' ' ND2' ' A' ' 21' ' ' ASN . 14.6 tt0 -69.26 -32.9 72.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.7 m-80 -61.34 -44.53 97.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . 0.454 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.1 OUTLIER -79.15 -24.32 43.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.996 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -76.56 -41.43 46.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.628 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.414 HD12 ' CA ' ' A' ' 25' ' ' GLU . 0.6 OUTLIER -79.74 -30.74 40.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -68.31 -42.87 78.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . 0.454 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 64.8 m-20 -79.34 -29.25 42.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -69.33 -46.55 66.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.484 ' CB ' HG23 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -69.89 -45.39 77.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.44 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -57.78 -55.7 31.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -26.27 68.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.251 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.508 ' CD2' HG22 ' A' ' 28' ' ' VAL . 13.5 tp -63.3 -49.55 73.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.509 ' HE2' ' CD2' ' A' ' 31' ' ' LEU . 1.7 mttm -63.47 -51.63 64.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttpt -53.19 -42.11 65.95 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.2 tp -68.16 -37.15 80.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.613 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 60.5 t . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.543 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -72.44 -48.13 43.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.353 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.9 -46.1 75.94 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.406 1.066 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.457 HG11 ' CG1' ' B' ' 10' ' ' VAL . 0.4 OUTLIER -65.47 -39.74 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.543 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 3.0 ttt180 -62.98 -37.2 86.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 tmt_? -78.21 -25.39 46.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.239 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.1 tttt -79.31 -37.73 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.471 HG22 ' O ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -69.87 -46.98 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.457 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.9 ttp85 -64.5 -46.53 82.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 1.109 . . . . 0.0 110.313 179.922 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.2 m -60.6 -49.56 77.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 109.923 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.438 ' CD1' HD12 ' B' ' 14' ' ' ILE . 63.9 mt -57.18 -38.97 74.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -56.8 -59.83 4.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 0.0 110.355 179.918 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -50.39 -44.23 54.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.483 ' HG3' ' CD1' ' A' ' 24' ' ' LEU . 12.3 tt0 -61.82 -46.47 89.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.252 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.547 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -49.92 -44.65 50.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -77.33 -22.73 51.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.995 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -74.22 -45.78 45.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.483 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 2.1 mt -79.78 -28.78 40.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.264 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 51.2 tt0 -68.85 -44.76 72.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 89.4 m-20 -78.37 -31.47 48.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.125 . . . . 0.0 109.352 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.425 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 1.4 tp10 -69.34 -52.47 26.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.223 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.518 ' CG1' ' N ' ' A' ' 29' ' ' ALA . 1.2 p -61.29 -51.04 77.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.231 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.518 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.36 -55.65 12.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.2 ttt-85 -63.67 -25.91 68.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.582 ' CD2' ' NZ ' ' B' ' 32' ' ' LYS . 1.5 tp -72.25 -32.8 67.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.49 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 2.8 mttm -75.38 -37.83 60.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -76.16 -32.46 59.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.3 tp -74.64 -45.18 46.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.536 ' CG1' ' O ' ' A' ' 31' ' ' LEU . 34.0 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . 0.457 ' CG1' HG11 ' A' ' 10' ' ' VAL . 1.8 t . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.434 ' O ' HG23 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -71.06 -35.76 72.03 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.53 1.144 . . . . 0.0 110.246 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . 0.413 ' O ' ' CB ' ' B' ' 16' ' ' SER . 2.6 ttt180 -79.75 -32.1 41.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.325 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 1.8 tttt -76.63 -38.27 54.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.379 1.05 . . . . 0.0 109.336 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.471 ' CG2' ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -69.08 -54.18 21.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.477 ' CG ' ' N ' ' B' ' 16' ' ' SER . 6.1 ptt180 -59.7 -42.33 92.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.237 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 16' ' ' SER . . . . . 0.477 ' N ' ' CG ' ' B' ' 15' ' ' ARG . 20.4 m -62.34 -56.1 21.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.002 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . 0.404 ' HB3' ' HB3' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.63 -39.03 72.94 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -55.05 -48.89 72.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 51.3 mt-10 -59.23 -43.24 92.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.27 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.45 ' NE2' ' OD1' ' A' ' 21' ' ' ASN . 13.3 tt0 -67.67 -33.01 74.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 110.362 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.547 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.8 m-80 -61.17 -46.98 88.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -76.46 -23.82 53.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -76.76 -41.21 45.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.17 . . . . 0.0 109.64 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.433 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 10.0 mp -81.02 -26.71 36.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.155 . . . . 0.0 109.375 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . 0.403 ' O ' HG12 ' B' ' 28' ' ' VAL . 37.7 tt0 -74.02 -41.25 62.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . 0.465 ' O ' ' HB2' ' B' ' 30' ' ' ARG . 76.2 m-20 -79.23 -33.89 43.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.73 -44.64 77.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.481 HG11 ' CD2' ' A' ' 24' ' ' LEU . 3.4 p -67.46 -49.78 68.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.468 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -53.0 -52.33 58.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . 0.465 ' HB2' ' O ' ' B' ' 26' ' ' ASN . 3.7 ttt180 -67.55 -24.04 65.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.566 ' O ' HG22 ' B' ' 35' ' ' VAL . 13.4 tp -70.86 -64.09 0.97 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.582 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 1.1 ptpm? -50.68 -35.31 30.38 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.14 -64.13 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -49.22 -53.79 19.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.566 HG22 ' O ' ' B' ' 31' ' ' LEU . 6.5 m . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.463 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 21.1 tp . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -74.28 -42.93 58.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.61 -44.93 80.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.274 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 53.8 t -72.25 -27.34 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.463 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -69.88 -38.65 76.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.284 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . 0.423 ' O ' ' CB ' ' A' ' 16' ' ' SER . 3.0 tmt_? -79.5 -28.95 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.475 ' O ' ' CG ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -77.62 -38.08 48.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.233 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.537 ' CG1' ' HB3' ' B' ' 13' ' ' LYS . 0.0 OUTLIER -68.17 -51.84 44.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.235 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.499 ' N ' HG22 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -63.16 -43.82 97.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.28 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 45.9 t -64.02 -43.81 94.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 110.046 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.487 ' CD1' HD13 ' B' ' 14' ' ' ILE . 16.6 mt -63.96 -40.66 96.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.47 -50.3 72.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.28 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.407 ' O ' ' CG ' ' A' ' 23' ' ' HIS . 18.8 mt-10 -59.92 -41.29 91.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 110.335 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.446 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 23.4 tt0 -68.72 -31.3 70.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 110.302 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 2.6 m-80 -63.39 -46.86 84.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.402 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 16.2 m-85 -76.46 -23.71 53.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.163 . . . . 0.0 110.958 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.407 ' CG ' ' O ' ' A' ' 19' ' ' GLU . 49.1 m170 -78.55 -40.62 34.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.399 1.062 . . . . 0.0 109.577 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.444 ' HB2' ' O ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -80.84 -26.73 36.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 64.5 tt0 -74.6 -43.49 55.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.343 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.402 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 73.4 m-20 -77.07 -31.29 55.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.422 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 25.8 tt0 -70.92 -50.44 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.486 ' CG1' ' N ' ' A' ' 29' ' ' ALA . 3.1 p -61.17 -50.76 79.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.574 1.171 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -51.97 -53.02 46.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.268 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.0 ttt85 -64.09 -26.67 68.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.467 ' CD2' ' NZ ' ' B' ' 32' ' ' LYS . 2.1 tp -71.25 -62.86 1.25 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.365 1.041 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.586 ' NZ ' ' CD2' ' B' ' 31' ' ' LEU . 1.4 ptpm? -52.95 -25.97 13.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.207 -179.896 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.28 -45.92 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.54 -51.69 47.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.606 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 11.6 m . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . . . . . . . . . 21.9 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.466 ' O ' HG22 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -73.07 -41.71 63.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.457 1.098 . . . . 0.0 110.315 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 21.5 ptt180 -76.46 -25.37 54.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . 0.537 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -77.21 -37.67 52.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.501 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -70.52 -43.33 77.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.569 1.168 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.501 ' N ' HG23 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -70.59 -42.4 71.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.318 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 27.5 t -66.62 -54.5 22.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.02 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . 0.409 ' HG ' ' O ' ' B' ' 13' ' ' LYS . 91.8 mt -56.48 -39.11 72.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -57.03 -58.81 6.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . 0.417 ' HB3' ' CE1' ' B' ' 23' ' ' HIS . 8.2 mt-10 -53.25 -42.71 66.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.465 ' CG ' ' OD1' ' A' ' 21' ' ' ASN . 26.7 tt0 -62.9 -40.53 97.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.408 1.067 . . . . 0.0 110.279 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -57.71 -42.51 83.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . 0.407 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.2 OUTLIER -77.71 -22.59 50.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.499 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 23.5 m170 -75.77 -42.94 48.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 109.595 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.455 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 1.9 mt -80.88 -28.31 36.0 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 tt0 -69.29 -46.0 68.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . 0.407 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 76.8 m-20 -79.16 -31.05 43.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.416 1.073 . . . . 0.0 109.314 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 1.2 tt0 -70.39 -49.28 50.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.541 1.15 . . . . 0.0 110.349 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.486 ' CG1' ' N ' ' B' ' 29' ' ' ALA . 3.8 p -65.28 -51.16 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -51.57 -47.43 63.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 74.1 ttt-85 -69.49 -27.67 65.4 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.586 ' CD2' ' NZ ' ' A' ' 32' ' ' LYS . 0.2 OUTLIER -65.89 -62.64 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.342 179.914 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.467 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -51.98 -40.16 60.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.298 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -61.49 -63.21 1.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.71 -51.21 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.606 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 8.9 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.423 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 3.1 tm? . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -72.78 -47.5 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.313 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.492 ' HA ' ' CZ ' ' A' ' 12' ' ' ARG . . . -60.85 -47.12 87.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.492 HG13 ' CG1' ' B' ' 10' ' ' VAL . 3.0 t -70.54 -27.69 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.452 ' O ' HG23 ' A' ' 14' ' ' ILE . 19.1 ttt-85 -67.97 -41.25 82.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.571 1.169 . . . . 0.0 110.367 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . 0.492 ' CZ ' ' HA ' ' A' ' 9' ' ' ALA . 6.9 ptt-85 -78.09 -26.45 48.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 110.279 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.461 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -77.85 -37.51 48.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.523 HD11 ' CD1' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -70.15 -46.8 71.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.241 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.514 ' N ' HG21 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -68.15 -40.98 82.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 28.2 m -65.12 -52.05 57.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.509 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 69.9 mt -60.08 -40.44 89.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 -54.33 -54.95 33.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -57.83 -40.72 80.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.494 ' HG3' ' CD1' ' A' ' 24' ' ' LEU . 12.1 tt0 -65.68 -37.33 86.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 1.142 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.6 m-80 -59.26 -47.05 86.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . 0.46 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 6.7 m-85 -74.88 -22.7 58.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.507 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 10.1 t-80 -75.17 -41.9 57.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.601 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.494 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 6.5 mt -80.27 -30.07 38.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.245 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -68.53 -45.03 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.46 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 87.3 m-20 -79.72 -31.9 41.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.42 1.075 . . . . 0.0 109.273 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 1.5 tt0 -68.84 -46.65 68.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.512 ' CG2' HG13 ' B' ' 28' ' ' VAL . 1.1 p -67.08 -49.88 69.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.444 1.09 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.494 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.81 -49.29 49.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.1 ttt180 -73.25 -22.95 60.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 110.334 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.525 ' O ' ' CG2' ' A' ' 35' ' ' VAL . 32.3 tp -65.62 -66.93 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.465 ' HD2' ' O ' ' A' ' 28' ' ' VAL . 0.0 OUTLIER -60.62 -38.18 83.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . 0.465 ' N ' ' HG2' ' A' ' 32' ' ' LYS . 4.8 ttmt -56.95 -63.44 1.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -54.55 -43.07 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.55 ' CG1' ' HB ' ' B' ' 35' ' ' VAL . 76.8 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . 0.492 ' CG1' HG13 ' A' ' 10' ' ' VAL . 53.5 t . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.457 ' O ' HG23 ' B' ' 14' ' ' ILE . 26.9 ttm180 -69.04 -43.96 73.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 110.268 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . 0.45 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 3.7 ptp180 -74.96 -24.7 58.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.428 1.08 . . . . 0.0 110.318 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . 0.501 ' O ' ' CD1' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -78.02 -40.17 39.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.398 1.061 . . . . 0.0 109.313 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.532 HG21 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -67.79 -44.62 85.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.318 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.532 ' N ' HG21 ' B' ' 14' ' ' ILE . 20.3 ttt180 -70.56 -41.17 72.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 16' ' ' SER . . . . . 0.449 ' CB ' ' O ' ' B' ' 12' ' ' ARG . 25.8 m -64.9 -46.53 81.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.05 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . 0.523 ' CD1' HD11 ' A' ' 14' ' ' ILE . 8.1 mt -61.44 -40.62 95.12 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.438 1.086 . . . . 0.0 109.361 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -47.04 85.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -59.58 -44.55 93.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.5 ' CG ' ' OD1' ' A' ' 21' ' ' ASN . 35.7 tt0 -68.58 -28.74 67.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.294 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -64.35 -46.02 85.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.227 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -78.47 -24.81 45.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 111.058 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.64 -44.73 49.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.46 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 1.5 mp -76.77 -37.46 55.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . 0.411 ' O ' HG21 ' B' ' 28' ' ' VAL . 26.9 tt0 -60.31 -46.02 91.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 83.2 m-20 -73.8 -31.6 63.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.67 -56.2 15.26 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.52 ' CG2' ' N ' ' B' ' 29' ' ' ALA . 3.7 m -57.76 -54.49 30.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.52 ' N ' ' CG2' ' B' ' 28' ' ' VAL . . . -42.83 -61.68 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 30.5 ttt180 -58.86 -26.14 63.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 110.284 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.462 HD12 ' CG1' ' B' ' 35' ' ' VAL . 0.2 OUTLIER -68.72 -58.29 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.937 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.496 ' HA ' ' CG2' ' B' ' 35' ' ' VAL . 0.0 OUTLIER -53.72 -28.74 35.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.579 1.174 . . . . 0.0 109.25 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.51 -37.39 36.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.78 -51.19 14.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.55 ' HB ' ' CG1' ' A' ' 35' ' ' VAL . 17.9 m . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.607 ' N ' ' CD1' ' A' ' 7' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.17 -42.39 65.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.23 -44.07 60.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.398 1.061 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.509 HG12 ' CG1' ' B' ' 10' ' ' VAL . 0.5 OUTLIER -67.15 -39.12 82.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 38.7 ttt85 -66.27 -35.78 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -77.85 -26.22 49.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.3 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.31 -39.9 31.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.519 HG21 ' N ' ' A' ' 15' ' ' ARG . 0.1 OUTLIER -67.73 -50.21 62.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.519 ' N ' HG21 ' A' ' 14' ' ' ILE . 3.4 ttt180 -61.67 -46.76 88.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 110.256 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.4 m -60.45 -53.54 56.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.401 ' N ' HD22 ' A' ' 17' ' ' LEU . 1.0 OUTLIER -55.09 -42.6 73.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.279 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -53.97 -45.39 71.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.346 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 50.0 mt-10 -61.36 -47.1 87.44 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.562 1.164 . . . . 0.0 110.28 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.415 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 17.7 tt0 -64.14 -32.56 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.562 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.3 m-80 -62.24 -49.29 76.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -71.98 -24.27 61.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 111.037 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.2 t-80 -78.41 -40.16 36.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.572 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.445 HD12 ' N ' ' B' ' 25' ' ' GLU . 0.6 OUTLIER -79.61 -30.33 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.403 ' HA ' ' CD2' ' B' ' 24' ' ' LEU . 25.1 tt0 -71.06 -46.96 60.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 69.7 m-20 -72.36 -30.48 64.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 0.7 OUTLIER -68.62 -58.83 3.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.292 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.456 ' CG2' HG21 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -54.65 -43.17 64.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.17 -69.21 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.607 1.192 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 18.0 ttt180 -51.97 -24.51 6.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.438 ' CD2' ' HE2' ' B' ' 32' ' ' LYS . 7.9 tp -69.35 -56.68 6.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.173 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.571 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 9.2 mttm -54.37 -31.92 55.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.374 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.4 ttpt -77.6 -37.15 50.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.6 tt -72.46 -49.78 30.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.601 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 34.4 m . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.22 -179.931 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . 0.509 ' CG1' HG12 ' A' ' 10' ' ' VAL . 68.0 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.712 HH12 ' NH2' ' B' ' 15' ' ' ARG . 5.7 ttt-85 -66.79 -39.22 87.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . 0.415 ' O ' ' HB2' ' B' ' 16' ' ' SER . 16.0 ttt180 -79.33 -34.9 41.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . 0.414 ' O ' ' HG ' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -72.04 -36.14 69.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.212 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.472 HG23 ' O ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -71.62 -47.34 58.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.887 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.712 ' NH2' HH12 ' B' ' 11' ' ' ARG . 0.0 OUTLIER -58.61 -48.69 80.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 16' ' ' SER . . . . . 0.415 ' HB2' ' O ' ' B' ' 12' ' ' ARG . 0.2 OUTLIER -57.62 -47.68 81.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.572 1.17 . . . . 0.0 110.074 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . 0.474 ' CD1' HD13 ' A' ' 14' ' ' ILE . 82.2 mt -59.99 -39.06 84.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 0.0 109.422 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 tt0 -55.06 -56.75 16.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.296 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -56.1 -40.63 73.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.117 . . . . 0.0 110.336 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.452 ' CG ' HD12 ' B' ' 24' ' ' LEU . 31.5 tt0 -65.17 -36.99 85.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.562 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -60.78 -46.91 88.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . 0.443 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 1.1 t80 -73.17 -23.9 60.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.987 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.422 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 7.0 t60 -75.84 -43.04 47.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.092 . . . . 0.0 109.621 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.452 HD12 ' CG ' ' B' ' 20' ' ' GLN . 1.2 mt -80.52 -31.46 37.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.25 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . 0.445 ' N ' HD12 ' A' ' 24' ' ' LEU . 17.1 tt0 -67.67 -44.78 77.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 84.8 m-20 -78.45 -29.88 47.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.341 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 5.2 tt0 -70.03 -47.29 62.68 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.456 HG21 ' CG2' ' A' ' 28' ' ' VAL . 0.4 OUTLIER -66.65 -45.79 87.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.242 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.446 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -52.58 -55.2 23.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 10.8 ttt180 -68.22 -24.67 64.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.52 ' O ' ' CG2' ' B' ' 35' ' ' VAL . 18.6 tp -64.12 -43.89 93.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.438 ' HE2' ' CD2' ' A' ' 31' ' ' LEU . 3.6 mttm -69.29 -53.54 19.18 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 3.5 tttm -50.43 -57.63 7.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.095 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 15.2 tp -50.41 -38.95 45.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.601 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 92.0 t . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.571 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 1.9 tm? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -71.76 -56.5 5.66 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.346 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.32 -39.42 93.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.44 ' CG1' ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -68.69 -40.6 81.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.946 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.571 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -68.98 -31.24 69.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.58 1.175 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.2 ttm180 -79.92 -28.14 39.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 110.259 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -79.02 -38.68 35.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.443 ' C ' ' CD1' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -68.48 -51.95 41.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.435 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -60.98 -48.76 80.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 110.332 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.4 m -60.64 -47.37 86.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.429 1.081 . . . . 0.0 110.01 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.452 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.53 -37.17 75.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.481 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 9.3 tt0 -59.34 -55.4 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 110.303 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 55.3 mt-10 -55.74 -45.63 77.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.324 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.409 ' HG3' ' CD1' ' A' ' 24' ' ' LEU . 14.4 tt0 -61.25 -40.7 95.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.652 HD22 ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -56.21 -49.96 72.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -71.48 -22.13 61.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.503 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.3 OUTLIER -75.51 -41.43 55.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.608 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.409 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 7.2 mt -80.4 -29.93 37.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 -69.29 -45.31 69.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 86.7 m-20 -78.83 -30.64 45.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 6.6 tp10 -70.42 -46.01 64.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.506 ' HB ' ' CG1' ' B' ' 28' ' ' VAL . 2.3 p -67.49 -50.84 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.513 ' HA ' ' CD ' ' A' ' 32' ' ' LYS . . . -52.74 -59.74 4.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 ttt180 -61.68 -26.81 68.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.3 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.561 ' O ' ' CG2' ' A' ' 35' ' ' VAL . 19.6 tp -64.66 -71.48 0.18 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.513 ' CD ' ' HA ' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -50.65 -23.87 2.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -77.57 -34.56 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 31' ' ' LEU . 0.3 OUTLIER -80.15 -56.99 3.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.561 ' CG2' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . . . . . . . . . 25.1 t . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.455 ' O ' HG21 ' B' ' 14' ' ' ILE . 6.6 ttt-85 -68.41 -36.17 78.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 2.5 tmt_? -81.12 -31.45 34.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 10.4 tttt -76.84 -34.26 57.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.264 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.461 ' CD1' ' C ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -72.93 -51.51 26.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.444 ' N ' HG22 ' B' ' 14' ' ' ILE . 2.2 ttt-85 -58.96 -51.66 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 4.8 m -57.74 -49.65 75.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . 0.481 ' CD1' ' HA ' ' A' ' 18' ' ' GLN . 0.1 OUTLIER -57.54 -40.2 78.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . 0.439 ' HA ' ' CD1' ' A' ' 17' ' ' LEU . 2.4 tt0 -54.36 -48.74 71.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -61.03 -40.11 92.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.44 1.087 . . . . 0.0 110.325 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.447 ' HG3' ' CD1' ' B' ' 24' ' ' LEU . 25.1 tt0 -70.62 -29.88 66.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.652 ' ND2' HD22 ' A' ' 21' ' ' ASN . 3.4 m-80 -63.94 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -76.01 -26.05 56.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.998 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 9.6 t-80 -75.31 -40.32 58.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.577 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.447 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -78.18 -37.87 44.74 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . 0.407 ' O ' HG21 ' B' ' 28' ' ' VAL . 26.5 tt0 -61.27 -44.37 97.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.355 179.926 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.18 -31.64 62.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.239 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' B' ' 30' ' ' ARG . 1.9 tp10 -62.02 -55.52 28.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.509 ' CG2' ' N ' ' B' ' 29' ' ' ALA . 3.2 m -60.18 -52.94 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.915 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.509 ' N ' ' CG2' ' B' ' 28' ' ' VAL . . . -47.83 -59.6 3.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' B' ' 27' ' ' GLU . 4.0 ptp180 -58.73 -25.4 62.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.485 ' O ' ' CG1' ' B' ' 35' ' ' VAL . 5.2 tp -70.88 -48.73 52.22 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.517 ' HA ' ' CG2' ' B' ' 35' ' ' VAL . 0.1 OUTLIER -61.85 -28.72 69.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.222 -179.921 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 9.3 ttpt -79.31 -44.36 21.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.339 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . 0.419 ' HB2' ' O ' ' B' ' 30' ' ' ARG . 0.1 OUTLIER -68.32 -53.33 24.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 109.313 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.517 ' CG2' ' HA ' ' B' ' 32' ' ' LYS . 18.1 m . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.36 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.559 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 mm-40 -71.43 -40.64 70.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -70.88 -44.4 66.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.47 ' CG1' HG11 ' B' ' 10' ' ' VAL . 1.8 t -73.63 -24.15 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.559 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.9 ttp180 -73.65 -39.23 64.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.315 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . 0.457 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 4.1 ptp85 -79.32 -27.27 42.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.26 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.457 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -79.24 -36.83 39.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.503 HD12 ' CD1' ' B' ' 17' ' ' LEU . 0.1 OUTLIER -70.36 -49.65 52.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.462 ' N ' HG22 ' A' ' 14' ' ' ILE . 1.8 tpp85 -65.17 -45.33 85.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 54.6 m -62.0 -51.24 68.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.956 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.426 ' N ' HD22 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.72 -41.33 90.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.13 -48.66 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 110.298 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -59.54 -46.8 87.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.416 ' OE1' ' OD1' ' B' ' 21' ' ' ASN . 2.7 tt0 -62.8 -37.16 85.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 110.247 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.557 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.4 m-80 -57.74 -50.42 73.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -67.77 -27.32 66.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.505 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 23.6 m170 -79.43 -32.43 42.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 109.604 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.454 ' HB3' ' CB ' ' B' ' 24' ' ' LEU . 1.2 tp -80.61 -28.73 36.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.923 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -75.49 -41.73 54.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.481 ' O ' ' CG ' ' A' ' 30' ' ' ARG . 88.8 m-20 -79.96 -28.19 39.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.241 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.519 ' O ' ' CB ' ' A' ' 31' ' ' LEU . 21.1 tt0 -71.73 -48.72 45.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 110.274 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.459 ' HA ' ' CG2' ' B' ' 28' ' ' VAL . 0.3 OUTLIER -68.25 -44.37 84.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.433 1.083 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.415 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -62.04 -57.88 9.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.481 ' CG ' ' O ' ' A' ' 26' ' ' ASN . 0.1 OUTLIER -62.0 -23.84 66.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.276 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.519 ' CB ' ' O ' ' A' ' 27' ' ' GLU . 7.5 tp -72.1 -49.62 34.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.476 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 11.6 mttm -58.63 -37.83 76.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.81 -46.07 55.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.358 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.64 -50.77 68.03 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.44 1.088 . . . . 0.0 109.266 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.476 ' CG2' ' HA ' ' A' ' 32' ' ' LYS . 16.0 m . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . 0.47 HG11 ' CG1' ' A' ' 10' ' ' VAL . 20.1 t . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.46 ' O ' HG23 ' B' ' 14' ' ' ILE . 0.2 OUTLIER -71.62 -32.3 67.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -80.39 -37.11 32.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -71.6 -37.91 70.92 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.46 HG23 ' O ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -68.9 -49.54 62.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.411 ' N ' ' CG2' ' B' ' 14' ' ' ILE . 9.2 ttt180 -62.13 -47.1 86.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.422 1.076 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 9.0 t -59.3 -51.54 69.53 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 110.003 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . 0.503 ' CD1' HD12 ' A' ' 14' ' ' ILE . 66.0 mt -55.36 -39.43 70.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 10.9 tt0 -58.98 -46.62 87.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 110.295 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -59.1 -44.99 92.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.437 1.086 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.448 ' CG ' HD23 ' B' ' 24' ' ' LEU . 14.6 tt0 -67.46 -31.43 71.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.225 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.557 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -63.02 -44.48 95.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.914 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 16.5 t80 -78.73 -23.71 45.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 111.023 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.45 ' HA ' ' ND2' ' B' ' 26' ' ' ASN . 50.8 t-80 -75.04 -44.5 47.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.658 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.475 ' CD1' ' N ' ' B' ' 24' ' ' LEU . 0.4 OUTLIER -80.1 -27.98 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . 0.475 ' O ' ' CB ' ' B' ' 29' ' ' ALA . 26.4 tt0 -70.09 -45.79 66.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . 0.45 ' ND2' ' HA ' ' B' ' 23' ' ' HIS . 1.0 OUTLIER -75.33 -38.74 60.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . 0.412 ' N ' ' CG ' ' B' ' 26' ' ' ASN . 9.3 tt0 -65.44 -63.16 1.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.52 ' CG1' ' N ' ' B' ' 29' ' ' ALA . 0.9 OUTLIER -52.54 -50.66 39.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.52 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -54.67 -64.89 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 61.6 ttt-85 -51.78 -24.21 5.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.562 ' CD1' ' CG1' ' B' ' 35' ' ' VAL . 0.5 OUTLIER -72.96 -61.5 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.323 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.502 ' HG3' ' CD2' ' A' ' 31' ' ' LEU . 3.1 mttm -47.68 -29.86 3.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.2 ttpp -80.41 -37.43 32.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' B' ' 31' ' ' LEU . 1.7 tm? -73.76 -53.39 10.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.562 ' CG1' ' CD1' ' B' ' 31' ' ' LEU . 32.6 m . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.289 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.566 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -70.18 -45.48 66.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.336 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.31 -46.26 74.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.463 ' CG1' HG11 ' B' ' 10' ' ' VAL . 2.5 t -69.74 -27.05 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.566 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 5.3 ttt180 -73.46 -37.46 65.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.0 ttt180 -79.14 -28.48 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 110.325 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.43 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.06 -39.53 33.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.456 ' C ' ' CD1' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -66.94 -49.48 73.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.42 ' N ' HG21 ' A' ' 14' ' ' ILE . 1.4 ttp180 -63.28 -46.73 85.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 81.1 p -59.87 -50.82 72.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.43 ' HG ' ' O ' ' A' ' 13' ' ' LYS . 13.6 mt -56.62 -36.5 69.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.422 1.076 . . . . 0.0 109.249 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.401 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 1.1 tt0 -59.91 -49.26 78.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.352 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -57.3 -48.75 78.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.46 ' NE2' ' OD1' ' B' ' 21' ' ' ASN . 18.3 tt0 -60.3 -39.38 86.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 110.239 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.577 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -55.83 -50.14 71.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.94 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -70.89 -23.11 62.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 110.985 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.425 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.5 OUTLIER -75.29 -41.6 56.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.559 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.438 ' CD1' ' CG ' ' A' ' 20' ' ' GLN . 6.2 mt -80.71 -30.9 36.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.8 tt0 -66.51 -48.2 70.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.234 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 60.2 m-20 -75.16 -34.21 61.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.233 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.479 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 19.3 tt0 -65.21 -57.61 8.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.476 ' HB ' HG12 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -57.25 -43.76 82.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.442 1.089 . . . . 0.0 109.26 -179.923 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.411 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.93 -68.04 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.515 ' HG3' ' N ' ' A' ' 31' ' ' LEU . 2.9 ppt_? -52.91 -22.99 6.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 110.288 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.515 ' N ' ' HG3' ' A' ' 30' ' ' ARG . 2.5 tp -72.32 -56.56 5.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.529 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 1.8 mttm -52.1 -32.98 37.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -79.02 -31.85 44.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 tp -77.23 -49.37 15.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.283 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.602 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 35.4 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . 0.463 HG11 ' CG1' ' A' ' 10' ' ' VAL . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.421 ' O ' HG21 ' B' ' 14' ' ' ILE . 9.2 ttt85 -66.73 -32.96 74.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.327 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 1.9 ttt-85 -80.18 -30.19 38.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.235 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 2.5 tttt -77.26 -37.56 52.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.467 HG22 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -70.39 -53.71 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.358 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.467 ' N ' HG22 ' B' ' 14' ' ' ILE . 15.3 ttt180 -58.04 -46.33 85.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 39.4 m -58.01 -51.14 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 110.005 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . 0.435 HD22 ' N ' ' B' ' 17' ' ' LEU . 0.1 OUTLIER -59.63 -39.33 83.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.24 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.9 -48.18 73.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.652 1.22 . . . . 0.0 110.298 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 20.6 mt-10 -61.53 -42.73 99.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.259 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.425 ' CD ' ' OD1' ' A' ' 21' ' ' ASN . 25.1 tt0 -66.84 -31.82 72.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.577 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 3.6 m-80 -63.52 -52.7 60.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -69.98 -24.96 63.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 111.03 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.45 ' O ' ' HB2' ' B' ' 27' ' ' GLU . 47.1 t60 -77.86 -38.09 46.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.674 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.502 ' O ' ' CG1' ' B' ' 28' ' ' VAL . 6.2 mp -78.61 -30.73 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.268 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . 0.434 ' O ' HG21 ' B' ' 28' ' ' VAL . 67.4 tt0 -72.3 -37.33 69.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.318 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -79.89 -28.94 39.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . 0.45 ' HB2' ' O ' ' B' ' 23' ' ' HIS . 0.8 OUTLIER -70.5 -43.89 68.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.502 ' CG1' ' O ' ' B' ' 24' ' ' LEU . 8.8 m -68.11 -52.98 32.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.475 ' N ' HG22 ' B' ' 28' ' ' VAL . . . -48.94 -50.86 33.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 12.8 ttt-85 -69.77 -30.24 67.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.505 ' CD2' ' HG3' ' A' ' 32' ' ' LYS . 43.0 tp -58.93 -53.1 62.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.501 ' HE2' ' CD2' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -62.29 -54.99 32.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttmt -45.58 -52.86 9.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -59.52 -30.78 68.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.602 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 74.9 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.473 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 54.0 tp . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -71.04 -45.82 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.347 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.406 ' O ' ' HG3' ' A' ' 12' ' ' ARG . . . -64.37 -45.3 88.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.481 ' CG1' HG12 ' B' ' 10' ' ' VAL . 80.9 t -72.58 -25.06 22.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 2.0 ttt180 -71.33 -40.38 70.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.432 1.083 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . 0.443 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -78.71 -27.62 45.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.264 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.443 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -78.57 -38.56 39.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.334 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.464 HG21 ' N ' ' A' ' 15' ' ' ARG . 0.1 OUTLIER -68.78 -48.42 71.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.464 ' N ' HG21 ' A' ' 14' ' ' ILE . 1.6 ttp180 -63.7 -45.44 89.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.342 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.1 t -58.57 -50.03 75.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 0.0 109.985 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.472 ' CD1' HD13 ' B' ' 14' ' ' ILE . 77.8 mt -57.42 -38.82 74.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.465 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 1.3 tt0 -57.65 -48.89 78.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -58.99 -45.59 90.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.422 ' NE2' ' OD1' ' B' ' 21' ' ' ASN . 37.0 tt0 -64.83 -32.54 74.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.551 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -62.22 -47.63 83.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -76.01 -23.42 55.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.47 -45.33 46.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.517 ' N ' ' CD1' ' A' ' 24' ' ' LEU . 0.3 OUTLIER -79.6 -36.8 37.5 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.46 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 55.4 tt0 -62.3 -45.6 92.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.285 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 -75.74 -33.45 60.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.448 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 3.8 tp10 -63.93 -53.73 45.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.524 ' CG1' ' CG2' ' B' ' 28' ' ' VAL . 3.9 m -60.14 -54.47 34.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.522 ' N ' ' CG2' ' A' ' 28' ' ' VAL . . . -41.97 -58.62 2.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.332 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.9 ttt85 -64.07 -25.54 68.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.519 ' HG ' ' CD2' ' B' ' 31' ' ' LEU . 0.9 OUTLIER -73.39 -67.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.555 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.0 OUTLIER -51.46 -25.77 7.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 109.238 -179.93 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.72 -43.62 22.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 tt -71.57 -53.87 12.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.661 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 16.5 m . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . 0.481 HG12 ' CG1' ' A' ' 10' ' ' VAL . 64.2 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.451 ' O ' HG22 ' B' ' 14' ' ' ILE . 9.3 ttt180 -74.75 -34.25 62.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.558 1.161 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -77.01 -28.86 55.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.261 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 2.7 tmtp? -77.13 -40.72 44.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.601 1.188 . . . . 0.0 109.286 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.48 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -68.33 -53.45 28.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.48 ' N ' HG23 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -57.24 -46.81 82.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 110.337 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 31.5 m -59.22 -54.02 51.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.961 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . 0.467 HD22 ' N ' ' B' ' 17' ' ' LEU . 0.2 OUTLIER -56.41 -40.87 75.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -53.71 -48.65 69.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.338 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . 0.401 ' O ' ' HB2' ' B' ' 23' ' ' HIS . 34.6 mt-10 -60.36 -44.65 95.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.423 ' CD ' ' OD1' ' A' ' 21' ' ' ASN . 6.6 tt0 -64.76 -34.76 79.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.551 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 3.6 m-80 -60.5 -48.94 79.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.414 1.071 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -71.92 -24.7 61.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 110.97 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.49 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 0.1 OUTLIER -79.43 -34.82 41.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.604 -179.947 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.402 ' HB3' ' HB3' ' A' ' 24' ' ' LEU . 6.6 mt -80.76 -29.25 36.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.6 1.187 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 16.8 tt0 -73.52 -46.06 49.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 87.8 m-20 -75.09 -32.59 61.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . 0.49 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 9.1 tt0 -66.68 -50.69 62.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.417 1.073 . . . . 0.0 110.259 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.528 ' HA ' ' HB3' ' B' ' 31' ' ' LEU . 0.6 OUTLIER -61.55 -46.26 96.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.58 1.175 . . . . 0.0 109.271 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.445 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -49.63 -62.2 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 34.1 ttt180 -63.37 -24.85 68.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 110.266 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.528 ' HB3' ' HA ' ' B' ' 28' ' ' VAL . 0.0 OUTLIER -70.97 -29.87 65.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.464 ' HE2' ' CD2' ' A' ' 31' ' ' LEU . 1.3 mttm -79.68 -56.82 4.02 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.562 1.164 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.8 ttpp -53.06 -57.39 10.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.5 tt -44.55 -36.24 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.661 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 43.9 t . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.519 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 7.2 tp . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.227 -0.657 . . . . 0.0 109.227 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -74.95 -43.16 55.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.21 -43.92 85.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.471 ' CG1' HG12 ' B' ' 10' ' ' VAL . 96.1 t -74.41 -26.4 20.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.519 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -71.34 -35.5 71.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.9 ttt180 -79.56 -34.79 40.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.489 1.118 . . . . 0.0 110.297 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.415 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -74.55 -39.88 62.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.475 HD11 ' C ' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -66.39 -55.52 18.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.449 ' N ' ' CG2' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -57.82 -45.67 85.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.1 t -59.71 -55.79 29.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.564 1.165 . . . . 0.0 110.027 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.478 ' CD1' HD11 ' B' ' 14' ' ' ILE . 85.1 mt -54.05 -40.97 67.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -55.06 -48.16 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.092 . . . . 0.0 110.243 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -60.61 -40.68 92.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . 0.431 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 12.6 tt0 -70.2 -31.59 69.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.355 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.0 m-80 -62.44 -47.92 81.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -78.04 -22.94 48.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 110.947 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.48 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 12.6 t-160 -76.61 -41.8 44.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.561 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.404 ' O ' ' HB ' ' A' ' 28' ' ' VAL . 6.5 mp -79.55 -30.1 41.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 55.0 tt0 -69.82 -43.72 71.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.233 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -80.56 -26.05 38.19 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.39 1.056 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.48 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 31.0 tt0 -75.57 -40.29 56.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' VAL . . . . . 0.504 HG23 ' CG2' ' B' ' 28' ' ' VAL . 1.4 p -75.18 -47.52 35.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . 0.456 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.8 -49.3 77.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.322 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.454 ' HG2' ' O ' ' A' ' 27' ' ' GLU . 29.0 ptt180 -63.56 -35.4 80.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.601 1.188 . . . . 0.0 110.3 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.576 ' CD2' ' NZ ' ' B' ' 32' ' ' LYS . 0.2 OUTLIER -59.92 -65.09 0.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.501 ' HE2' ' CD2' ' B' ' 31' ' ' LEU . 0.6 OUTLIER -48.85 -36.52 17.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 5.3 tttt -65.34 -66.73 0.51 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.29 -50.99 20.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . 0.56 ' CG1' ' HB ' ' B' ' 35' ' ' VAL . 2.4 t . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 10' ' ' VAL . . . . . 0.471 HG12 ' CG1' ' A' ' 10' ' ' VAL . 55.3 t . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.495 ' O ' HG23 ' B' ' 14' ' ' ILE . 19.7 ttt85 -68.15 -53.55 24.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.257 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -65.39 -23.64 67.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.83 -43.9 28.98 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 14' ' ' ILE . . . . . 0.504 HG21 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -68.05 -44.55 84.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 15' ' ' ARG . . . . . 0.504 ' N ' HG21 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -66.72 -40.11 88.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 110.24 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 26.3 t -67.32 -50.98 57.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 17' ' ' LEU . . . . . . . . . . . . . 82.3 mt -57.1 -36.1 70.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -62.39 -52.43 63.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 56.2 mt-10 -56.42 -41.13 75.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.459 ' CG ' ' OD1' ' A' ' 21' ' ' ASN . 15.9 tt0 -68.3 -36.04 78.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.452 1.095 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -59.05 -44.22 91.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 22' ' ' TYR . . . . . 0.424 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.6 OUTLIER -78.33 -24.06 46.75 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 110.955 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.29 -45.14 41.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.568 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 24' ' ' LEU . . . . . 0.458 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -79.06 -26.79 43.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.113 . . . . 0.0 109.264 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 25' ' ' GLU . . . . . 0.424 ' CB ' ' O ' ' B' ' 21' ' ' ASN . 35.6 tt0 -68.61 -45.77 71.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 26' ' ' ASN . . . . . 0.424 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 81.4 m-20 -76.56 -32.86 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -67.93 -49.74 60.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.507 1.13 . . . . 0.0 110.306 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 28' ' ' VAL . . . . . 0.504 ' CG2' HG23 ' A' ' 28' ' ' VAL . 2.0 p -61.76 -50.11 81.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 29' ' ' ALA . . . . . 0.485 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -48.77 -54.63 14.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 9.3 ttt85 -65.81 -24.8 66.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 31' ' ' LEU . . . . . 0.501 ' CD2' ' HE2' ' A' ' 32' ' ' LYS . 17.3 tp -69.27 -66.47 0.58 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 32' ' ' LYS . . . . . 0.576 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 0.5 OUTLIER -51.27 -27.01 8.21 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.405 1.066 . . . . 0.0 109.282 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 6.4 ttmt -78.28 -43.78 27.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.8 tt -67.87 -53.21 28.45 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 35' ' ' VAL . . . . . 0.56 ' HB ' ' CG1' ' A' ' 35' ' ' VAL . 24.1 m . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.381 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.45 ' CA ' ' HA ' ' B' ' 6' ' ' SER . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . 56.86 168.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 0.739 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.498 ' O ' ' CB ' ' A' ' 4' ' ' SER . . . 144.33 -100.8 0.24 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.514 1.134 . . . . 0.0 111.021 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 3' ' ' GLY . 0.3 OUTLIER 85.8 73.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 0.787 . . . . 0.0 109.988 179.952 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.09 108.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 110.01 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.441 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER 63.11 14.46 7.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.974 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.548 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 6.7 tp -45.68 -30.12 1.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.401 ' CG ' ' N ' ' A' ' 9' ' ' ALA . 8.4 pt-20 -75.28 -40.83 58.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.341 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 6' ' ' SER . . . -66.97 -45.84 76.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -71.52 -39.19 70.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.548 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.1 ttt-85 -61.84 -32.87 73.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.4 ttt85 -80.3 -32.98 37.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.297 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.496 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -72.52 -33.55 66.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.488 ' CG1' ' HB3' ' B' ' 13' ' ' LYS . 0.1 OUTLIER -76.0 -47.82 30.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.477 ' N ' HG22 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -63.66 -41.17 98.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.4 m -67.74 -56.21 10.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.029 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.479 ' CD1' HD11 ' B' ' 14' ' ' ILE . 81.8 mt -53.62 -38.25 63.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.331 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -60.4 -50.91 71.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -58.95 -39.81 82.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.42 1.075 . . . . 0.0 110.351 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.472 ' CG ' HD23 ' A' ' 24' ' ' LEU . 42.3 tt0 -69.27 -32.5 71.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.6 OUTLIER -64.01 -47.17 81.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -75.8 -24.34 55.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 111.0 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 m-70 -75.32 -44.04 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.613 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.472 HD23 ' CG ' ' A' ' 20' ' ' GLN . 3.1 mp -79.34 -28.33 42.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.414 ' CA ' HD12 ' B' ' 24' ' ' LEU . 26.0 tt0 -68.9 -46.91 67.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 110.316 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 72.5 m-20 -76.44 -31.38 57.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -69.06 -59.33 3.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.542 ' CG1' ' N ' ' A' ' 29' ' ' ALA . 0.4 OUTLIER -56.11 -52.43 50.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.542 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -46.78 -64.33 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.9 ttt85 -55.88 -24.1 35.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.239 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.509 ' CD2' ' HE2' ' B' ' 32' ' ' LYS . 3.0 tp -69.98 -60.88 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.574 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.4 OUTLIER -49.69 -33.15 14.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.38 -30.37 42.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 31' ' ' LEU . 4.2 tt -79.5 -51.13 9.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.613 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 31.2 m -55.89 -58.25 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.476 ' C ' ' O ' ' A' ' 35' ' ' VAL . . . 31.38 39.36 0.04 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.467 1.105 . . . . 0.0 110.967 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' VAL . 2.5 pp20? -71.21 -168.53 0.31 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 0.766 . . . . 0.0 110.309 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 5.2 tpt180 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 110.311 179.991 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.33 58.36 0.97 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 0.738 . . . . 0.0 109.274 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . 0.418 ' O ' ' CB ' ' B' ' 4' ' ' SER . . . -174.9 -179.32 45.4 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 111.074 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' SER . . . . . 0.418 ' CB ' ' O ' ' B' ' 3' ' ' GLY . 0.3 OUTLIER 79.35 136.16 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 0.779 . . . . 0.0 109.988 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' SER . . . . . 0.444 ' CB ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -145.02 37.21 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 110.021 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' SER . . . . . 0.499 ' HB2' ' CB ' ' B' ' 9' ' ' ALA . 0.0 OUTLIER 54.25 104.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 110.004 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.471 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 8.4 tp -79.5 -40.87 28.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -71.89 -40.31 68.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.309 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . 0.499 ' CB ' ' HB2' ' B' ' 6' ' ' SER . . . -66.71 -47.4 72.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . 0.402 ' CG2' ' O ' ' B' ' 5' ' ' SER . 76.9 t -72.54 -25.11 22.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.471 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 5.0 ttm180 -68.2 -42.79 79.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . 0.484 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 1.2 ptp180 -78.08 -24.94 47.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . 0.488 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.6 OUTLIER -79.46 -36.18 39.21 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.516 HG21 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -70.38 -46.14 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.516 ' N ' HG21 ' B' ' 14' ' ' ILE . 1.6 ttp-105 -66.51 -46.39 76.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.337 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 47.0 t -62.69 -53.1 59.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.984 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . 0.445 ' CD1' HD13 ' A' ' 14' ' ' ILE . 64.7 mt -55.84 -41.39 74.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -55.11 -50.21 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 110.265 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -58.3 -41.88 85.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.303 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.433 ' HG2' ' ND2' ' A' ' 21' ' ' ASN . 14.6 tt0 -69.26 -32.9 72.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.7 m-80 -61.34 -44.53 97.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . 0.454 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.1 OUTLIER -79.15 -24.32 43.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.996 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -76.56 -41.43 46.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.628 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.414 HD12 ' CA ' ' A' ' 25' ' ' GLU . 0.6 OUTLIER -79.74 -30.74 40.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -68.31 -42.87 78.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . 0.454 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 64.8 m-20 -79.34 -29.25 42.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -69.33 -46.55 66.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.484 ' CB ' HG23 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -69.89 -45.39 77.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.44 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -57.78 -55.7 31.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -26.27 68.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.251 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.508 ' CD2' HG22 ' A' ' 28' ' ' VAL . 13.5 tp -63.3 -49.55 73.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.509 ' HE2' ' CD2' ' A' ' 31' ' ' LEU . 1.7 mttm -63.47 -51.63 64.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttpt -53.19 -42.11 65.95 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.2 tp -68.16 -37.15 80.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.613 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 60.5 t -80.03 -81.91 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.475 ' N ' ' O ' ' B' ' 32' ' ' LYS . . . 41.87 43.67 4.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.487 1.117 . . . . 0.0 111.017 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.99 -166.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 0.775 . . . . 0.0 110.346 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 1.1 ttt-85 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.258 179.958 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -152.57 -75.87 0.13 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 0.777 . . . . 0.0 109.31 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 169.01 -65.25 0.18 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 73.23 81.02 0.13 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 109.953 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.418 ' C ' ' OG ' ' A' ' 6' ' ' SER . 3.9 m 74.94 122.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 110.002 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.418 ' OG ' ' C ' ' A' ' 5' ' ' SER . 0.0 OUTLIER 172.16 110.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.965 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.543 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -70.51 -28.63 65.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -72.44 -48.13 43.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.353 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.9 -46.1 75.94 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.406 1.066 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.457 HG11 ' CG1' ' B' ' 10' ' ' VAL . 0.4 OUTLIER -65.47 -39.74 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.543 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 3.0 ttt180 -62.98 -37.2 86.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 tmt_? -78.21 -25.39 46.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.239 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.1 tttt -79.31 -37.73 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.471 HG22 ' O ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -69.87 -46.98 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.457 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.9 ttp85 -64.5 -46.53 82.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 1.109 . . . . 0.0 110.313 179.922 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.2 m -60.6 -49.56 77.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 109.923 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.438 ' CD1' HD12 ' B' ' 14' ' ' ILE . 63.9 mt -57.18 -38.97 74.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -56.8 -59.83 4.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 0.0 110.355 179.918 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -50.39 -44.23 54.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.483 ' HG3' ' CD1' ' A' ' 24' ' ' LEU . 12.3 tt0 -61.82 -46.47 89.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.252 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.547 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -49.92 -44.65 50.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -77.33 -22.73 51.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.995 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -74.22 -45.78 45.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.483 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 2.1 mt -79.78 -28.78 40.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.264 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 51.2 tt0 -68.85 -44.76 72.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 89.4 m-20 -78.37 -31.47 48.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.125 . . . . 0.0 109.352 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.425 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 1.4 tp10 -69.34 -52.47 26.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.223 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.518 ' CG1' ' N ' ' A' ' 29' ' ' ALA . 1.2 p -61.29 -51.04 77.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.231 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.518 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.36 -55.65 12.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.2 ttt-85 -63.67 -25.91 68.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.582 ' CD2' ' NZ ' ' B' ' 32' ' ' LYS . 1.5 tp -72.25 -32.8 67.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.49 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 2.8 mttm -75.38 -37.83 60.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -76.16 -32.46 59.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.3 tp -74.64 -45.18 46.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.536 ' CG1' ' O ' ' A' ' 31' ' ' LEU . 34.0 m -68.15 -51.82 44.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . 37.69 29.72 0.05 OUTLIER Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.492 1.12 . . . . 0.0 110.999 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.471 ' HB3' ' CG ' ' B' ' 37' ' ' GLU . 0.8 OUTLIER -61.04 -173.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 0.763 . . . . 0.0 110.287 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 110.363 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -44.32 156.43 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 0.741 . . . . 0.0 109.255 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -93.82 -14.89 51.31 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.503 1.127 . . . . 0.0 110.957 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 22.0 t -145.44 -73.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 0.729 . . . . 0.0 110.002 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 12.1 p -142.94 -94.66 0.12 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.111 . . . . 0.0 109.964 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 6' ' ' SER . . . . . 0.493 ' O ' ' N ' ' B' ' 9' ' ' ALA . 0.6 OUTLIER -96.55 15.47 21.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.017 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.58 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.2 OUTLIER -39.39 -35.1 0.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.354 179.93 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -72.6 -47.35 48.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 0.0 110.362 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' B' ' 6' ' ' SER . . . -65.92 -42.1 90.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . 0.457 ' CG1' HG11 ' A' ' 10' ' ' VAL . 1.8 t -74.25 -28.25 22.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.411 1.069 . . . . 0.0 109.338 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.58 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 0.0 OUTLIER -71.06 -35.76 72.03 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.53 1.144 . . . . 0.0 110.246 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . 0.413 ' O ' ' CB ' ' B' ' 16' ' ' SER . 2.6 ttt180 -79.75 -32.1 41.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.325 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 1.8 tttt -76.63 -38.27 54.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.379 1.05 . . . . 0.0 109.336 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.471 ' CG2' ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -69.08 -54.18 21.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.477 ' CG ' ' N ' ' B' ' 16' ' ' SER . 6.1 ptt180 -59.7 -42.33 92.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.237 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 16' ' ' SER . . . . . 0.477 ' N ' ' CG ' ' B' ' 15' ' ' ARG . 20.4 m -62.34 -56.1 21.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.002 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . 0.404 ' HB3' ' HB3' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.63 -39.03 72.94 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -55.05 -48.89 72.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 51.3 mt-10 -59.23 -43.24 92.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.27 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.45 ' NE2' ' OD1' ' A' ' 21' ' ' ASN . 13.3 tt0 -67.67 -33.01 74.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 110.362 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.547 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.8 m-80 -61.17 -46.98 88.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -76.46 -23.82 53.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -76.76 -41.21 45.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.17 . . . . 0.0 109.64 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.433 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 10.0 mp -81.02 -26.71 36.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.155 . . . . 0.0 109.375 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . 0.403 ' O ' HG12 ' B' ' 28' ' ' VAL . 37.7 tt0 -74.02 -41.25 62.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . 0.465 ' O ' ' HB2' ' B' ' 30' ' ' ARG . 76.2 m-20 -79.23 -33.89 43.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.73 -44.64 77.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.481 HG11 ' CD2' ' A' ' 24' ' ' LEU . 3.4 p -67.46 -49.78 68.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.468 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -53.0 -52.33 58.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . 0.465 ' HB2' ' O ' ' B' ' 26' ' ' ASN . 3.7 ttt180 -67.55 -24.04 65.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.566 ' O ' HG22 ' B' ' 35' ' ' VAL . 13.4 tp -70.86 -64.09 0.97 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.582 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 1.1 ptpm? -50.68 -35.31 30.38 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.14 -64.13 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -49.22 -53.79 19.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.566 HG22 ' O ' ' B' ' 31' ' ' LEU . 6.5 m -57.88 -54.41 32.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.495 ' N ' ' CG2' ' B' ' 35' ' ' VAL . . . 35.56 33.78 0.05 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.442 1.089 . . . . 0.0 111.02 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . 0.471 ' CG ' ' HB3' ' A' ' 37' ' ' GLU . 1.9 mm-40 -71.08 -163.3 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.419 0.717 . . . . 0.0 110.271 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.228 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.026 -0.829 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -178.71 -177.61 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 0.787 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 172.24 125.34 0.82 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.511 1.132 . . . . 0.0 110.967 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 172.81 143.5 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 0.774 . . . . 0.0 109.968 179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 69.3 p -53.49 -100.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.58 1.175 . . . . 0.0 110.055 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.496 ' HB2' ' CB ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 66.56 121.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.039 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.463 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 21.1 tp -79.23 -35.1 42.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.57 1.169 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -74.28 -42.93 58.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.496 ' CB ' ' HB2' ' A' ' 6' ' ' SER . . . -66.61 -44.93 80.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.274 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 53.8 t -72.25 -27.34 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.463 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -69.88 -38.65 76.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.284 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.423 ' O ' ' CB ' ' A' ' 16' ' ' SER . 3.0 tmt_? -79.5 -28.95 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.475 ' O ' ' CG ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -77.62 -38.08 48.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.233 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.537 ' CG1' ' HB3' ' B' ' 13' ' ' LYS . 0.0 OUTLIER -68.17 -51.84 44.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.235 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.499 ' N ' HG22 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -63.16 -43.82 97.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.28 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 45.9 t -64.02 -43.81 94.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 110.046 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.487 ' CD1' HD13 ' B' ' 14' ' ' ILE . 16.6 mt -63.96 -40.66 96.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.47 -50.3 72.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.28 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.407 ' O ' ' CG ' ' A' ' 23' ' ' HIS . 18.8 mt-10 -59.92 -41.29 91.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 110.335 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.446 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 23.4 tt0 -68.72 -31.3 70.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 110.302 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 2.6 m-80 -63.39 -46.86 84.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.402 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 16.2 m-85 -76.46 -23.71 53.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.163 . . . . 0.0 110.958 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.407 ' CG ' ' O ' ' A' ' 19' ' ' GLU . 49.1 m170 -78.55 -40.62 34.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.399 1.062 . . . . 0.0 109.577 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.444 ' HB2' ' O ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -80.84 -26.73 36.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 64.5 tt0 -74.6 -43.49 55.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.343 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.402 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 73.4 m-20 -77.07 -31.29 55.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.422 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 25.8 tt0 -70.92 -50.44 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.486 ' CG1' ' N ' ' A' ' 29' ' ' ALA . 3.1 p -61.17 -50.76 79.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.574 1.171 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -51.97 -53.02 46.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.268 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.0 ttt85 -64.09 -26.67 68.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.467 ' CD2' ' NZ ' ' B' ' 32' ' ' LYS . 2.1 tp -71.25 -62.86 1.25 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.365 1.041 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.586 ' NZ ' ' CD2' ' B' ' 31' ' ' LEU . 1.4 ptpm? -52.95 -25.97 13.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.207 -179.896 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.28 -45.92 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.54 -51.69 47.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.606 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 11.6 m -47.26 -53.45 3.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.463 ' N ' ' CG2' ' A' ' 35' ' ' VAL . . . 70.26 -55.86 0.86 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.53 1.144 . . . . 0.0 111.022 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -55.94 -168.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 0.722 . . . . 0.0 110.341 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 4.5 tpt180 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 179.984 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.927 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 63.49 170.93 0.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 0.753 . . . . 0.0 109.331 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -146.58 -171.83 16.29 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.113 . . . . 0.0 110.976 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 54.45 -176.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 110.02 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.17 69.1 1.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 110.034 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 6' ' ' SER . . . . . 0.478 ' O ' ' N ' ' B' ' 9' ' ' ALA . 0.6 OUTLIER 62.06 15.08 7.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.002 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.575 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 7.9 tt -42.2 -35.69 1.01 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 109.349 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 -72.06 -42.75 65.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.608 1.192 . . . . 0.0 110.351 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . 0.478 ' N ' ' O ' ' B' ' 6' ' ' SER . . . -70.04 -45.82 66.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . . . . . . . . . 21.9 t -70.78 -24.95 25.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.575 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 0.5 OUTLIER -73.07 -41.71 63.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.457 1.098 . . . . 0.0 110.315 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 21.5 ptt180 -76.46 -25.37 54.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . 0.537 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -77.21 -37.67 52.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.501 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -70.52 -43.33 77.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.569 1.168 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.501 ' N ' HG23 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -70.59 -42.4 71.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.318 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 27.5 t -66.62 -54.5 22.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.02 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . 0.409 ' HG ' ' O ' ' B' ' 13' ' ' LYS . 91.8 mt -56.48 -39.11 72.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -57.03 -58.81 6.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . 0.417 ' HB3' ' CE1' ' B' ' 23' ' ' HIS . 8.2 mt-10 -53.25 -42.71 66.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.465 ' CG ' ' OD1' ' A' ' 21' ' ' ASN . 26.7 tt0 -62.9 -40.53 97.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.408 1.067 . . . . 0.0 110.279 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -57.71 -42.51 83.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . 0.407 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.2 OUTLIER -77.71 -22.59 50.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.499 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 23.5 m170 -75.77 -42.94 48.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 109.595 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.455 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 1.9 mt -80.88 -28.31 36.0 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 tt0 -69.29 -46.0 68.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . 0.407 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 76.8 m-20 -79.16 -31.05 43.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.416 1.073 . . . . 0.0 109.314 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 1.2 tt0 -70.39 -49.28 50.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.541 1.15 . . . . 0.0 110.349 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.486 ' CG1' ' N ' ' B' ' 29' ' ' ALA . 3.8 p -65.28 -51.16 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -51.57 -47.43 63.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 74.1 ttt-85 -69.49 -27.67 65.4 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.586 ' CD2' ' NZ ' ' A' ' 32' ' ' LYS . 0.2 OUTLIER -65.89 -62.64 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.342 179.914 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.467 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -51.98 -40.16 60.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.298 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -61.49 -63.21 1.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.71 -51.21 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.606 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 8.9 t -48.29 -73.79 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.511 ' C ' ' O ' ' B' ' 35' ' ' VAL . . . 28.2 44.63 0.04 OUTLIER Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.512 1.133 . . . . 0.0 111.038 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . 0.456 ' N ' ' O ' ' B' ' 35' ' ' VAL . 0.9 OUTLIER -113.62 -170.24 1.66 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.365 0.685 . . . . 0.0 110.299 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.287 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.75 -67.26 0.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.414 0.714 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -140.09 52.33 0.71 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.504 1.127 . . . . 0.0 111.01 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -145.79 162.77 36.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.421 0.718 . . . . 0.0 110.077 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.482 ' O ' ' CB ' ' A' ' 6' ' ' SER . 45.4 m -144.33 -61.52 0.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.086 . . . . 0.0 109.938 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.482 ' CB ' ' O ' ' A' ' 5' ' ' SER . 4.8 t 84.58 138.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 109.925 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.423 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 3.1 tm? -82.34 -35.41 27.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.118 . . . . 0.0 109.256 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -72.78 -47.5 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.313 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.492 ' HA ' ' CZ ' ' A' ' 12' ' ' ARG . . . -60.85 -47.12 87.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.492 HG13 ' CG1' ' B' ' 10' ' ' VAL . 3.0 t -70.54 -27.69 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.452 ' O ' HG23 ' A' ' 14' ' ' ILE . 19.1 ttt-85 -67.97 -41.25 82.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.571 1.169 . . . . 0.0 110.367 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.492 ' CZ ' ' HA ' ' A' ' 9' ' ' ALA . 6.9 ptt-85 -78.09 -26.45 48.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 110.279 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.461 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -77.85 -37.51 48.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.523 HD11 ' CD1' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -70.15 -46.8 71.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.241 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.514 ' N ' HG21 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -68.15 -40.98 82.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.944 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 28.2 m -65.12 -52.05 57.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.509 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 69.9 mt -60.08 -40.44 89.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 -54.33 -54.95 33.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -57.83 -40.72 80.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.494 ' HG3' ' CD1' ' A' ' 24' ' ' LEU . 12.1 tt0 -65.68 -37.33 86.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 1.142 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.6 m-80 -59.26 -47.05 86.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . 0.46 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 6.7 m-85 -74.88 -22.7 58.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.507 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 10.1 t-80 -75.17 -41.9 57.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.601 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.494 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 6.5 mt -80.27 -30.07 38.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.245 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -68.53 -45.03 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.46 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 87.3 m-20 -79.72 -31.9 41.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.42 1.075 . . . . 0.0 109.273 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.507 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 1.5 tt0 -68.84 -46.65 68.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.512 ' CG2' HG13 ' B' ' 28' ' ' VAL . 1.1 p -67.08 -49.88 69.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.444 1.09 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.494 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.81 -49.29 49.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.1 ttt180 -73.25 -22.95 60.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 110.334 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.525 ' O ' ' CG2' ' A' ' 35' ' ' VAL . 32.3 tp -65.62 -66.93 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.465 ' HD2' ' O ' ' A' ' 28' ' ' VAL . 0.0 OUTLIER -60.62 -38.18 83.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.465 ' N ' ' HG2' ' A' ' 32' ' ' LYS . 4.8 ttmt -56.95 -63.44 1.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -54.55 -43.07 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.55 ' CG1' ' HB ' ' B' ' 35' ' ' VAL . 76.8 t -55.34 -69.04 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.5 ' C ' ' O ' ' A' ' 35' ' ' VAL . . . 28.14 47.17 0.06 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.544 1.152 . . . . 0.0 110.939 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.473 ' CD ' ' N ' ' A' ' 38' ' ' ARG . 0.0 OUTLIER -83.1 -164.83 0.94 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 0.752 . . . . 0.0 110.285 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.473 ' N ' ' CD ' ' A' ' 37' ' ' GLU . 2.4 ttt180 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.254 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 58.63 161.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 0.772 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -173.96 -67.0 0.05 OUTLIER Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.466 1.104 . . . . 0.0 110.989 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 24.2 p 57.04 69.37 0.75 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.461 0.742 . . . . 0.0 110.021 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 3.3 m 67.04 110.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 110.0 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 6' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -170.35 105.57 0.3 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 110.026 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.529 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.0 OUTLIER -80.05 -34.48 38.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.589 1.181 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.08 -42.84 65.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.405 1.066 . . . . 0.0 110.222 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . . . . . . . . . . . -69.18 -46.75 66.72 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.359 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . 0.492 ' CG1' HG13 ' A' ' 10' ' ' VAL . 53.5 t -69.59 -26.49 31.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.529 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 26.9 ttm180 -69.04 -43.96 73.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 110.268 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . 0.45 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 3.7 ptp180 -74.96 -24.7 58.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.428 1.08 . . . . 0.0 110.318 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . 0.501 ' O ' ' CD1' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -78.02 -40.17 39.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.398 1.061 . . . . 0.0 109.313 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.532 HG21 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -67.79 -44.62 85.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.318 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.532 ' N ' HG21 ' B' ' 14' ' ' ILE . 20.3 ttt180 -70.56 -41.17 72.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 16' ' ' SER . . . . . 0.449 ' CB ' ' O ' ' B' ' 12' ' ' ARG . 25.8 m -64.9 -46.53 81.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.05 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . 0.523 ' CD1' HD11 ' A' ' 14' ' ' ILE . 8.1 mt -61.44 -40.62 95.12 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.438 1.086 . . . . 0.0 109.361 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -47.04 85.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -59.58 -44.55 93.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.5 ' CG ' ' OD1' ' A' ' 21' ' ' ASN . 35.7 tt0 -68.58 -28.74 67.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.294 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -64.35 -46.02 85.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.227 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -78.47 -24.81 45.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 111.058 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.64 -44.73 49.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.46 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 1.5 mp -76.77 -37.46 55.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . 0.411 ' O ' HG21 ' B' ' 28' ' ' VAL . 26.9 tt0 -60.31 -46.02 91.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 83.2 m-20 -73.8 -31.6 63.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.67 -56.2 15.26 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.52 ' CG2' ' N ' ' B' ' 29' ' ' ALA . 3.7 m -57.76 -54.49 30.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.52 ' N ' ' CG2' ' B' ' 28' ' ' VAL . . . -42.83 -61.68 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 30.5 ttt180 -58.86 -26.14 63.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 110.284 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.462 HD12 ' CG1' ' B' ' 35' ' ' VAL . 0.2 OUTLIER -68.72 -58.29 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.937 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.496 ' HA ' ' CG2' ' B' ' 35' ' ' VAL . 0.0 OUTLIER -53.72 -28.74 35.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.579 1.174 . . . . 0.0 109.25 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.51 -37.39 36.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.78 -51.19 14.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.55 ' HB ' ' CG1' ' A' ' 35' ' ' VAL . 17.9 m -48.66 -54.66 4.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.465 ' N ' ' CG2' ' B' ' 35' ' ' VAL . . . 40.73 29.75 0.29 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -127.42 -167.84 1.8 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.482 0.754 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 4.4 ttp85 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.49 1.118 . . . . 0.0 110.34 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 N-CA-C 111.052 -0.819 . . . . 0.0 111.052 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -145.54 83.84 1.67 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.766 . . . . 0.0 109.296 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -134.62 63.2 0.61 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.468 1.105 . . . . 0.0 111.006 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 16.0 p -119.73 144.41 47.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 0.0 109.986 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.436 ' C ' ' OG ' ' A' ' 6' ' ' SER . 5.6 m -111.85 -52.78 2.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.985 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.436 ' OG ' ' C ' ' A' ' 5' ' ' SER . 0.0 OUTLIER 172.44 117.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.01 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.607 ' N ' ' CD1' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -82.45 -25.68 33.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.3 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.17 -42.39 65.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.23 -44.07 60.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.398 1.061 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.509 HG12 ' CG1' ' B' ' 10' ' ' VAL . 0.5 OUTLIER -67.15 -39.12 82.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 38.7 ttt85 -66.27 -35.78 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -77.85 -26.22 49.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.3 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.31 -39.9 31.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.519 HG21 ' N ' ' A' ' 15' ' ' ARG . 0.1 OUTLIER -67.73 -50.21 62.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.519 ' N ' HG21 ' A' ' 14' ' ' ILE . 3.4 ttt180 -61.67 -46.76 88.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 110.256 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.4 m -60.45 -53.54 56.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.401 ' N ' HD22 ' A' ' 17' ' ' LEU . 1.0 OUTLIER -55.09 -42.6 73.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.279 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -53.97 -45.39 71.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.346 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 50.0 mt-10 -61.36 -47.1 87.44 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.562 1.164 . . . . 0.0 110.28 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.415 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 17.7 tt0 -64.14 -32.56 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.562 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.3 m-80 -62.24 -49.29 76.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -71.98 -24.27 61.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 111.037 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.2 t-80 -78.41 -40.16 36.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.572 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.445 HD12 ' N ' ' B' ' 25' ' ' GLU . 0.6 OUTLIER -79.61 -30.33 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.403 ' HA ' ' CD2' ' B' ' 24' ' ' LEU . 25.1 tt0 -71.06 -46.96 60.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 69.7 m-20 -72.36 -30.48 64.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.412 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 0.7 OUTLIER -68.62 -58.83 3.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.292 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.456 ' CG2' HG21 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -54.65 -43.17 64.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.17 -69.21 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.607 1.192 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 18.0 ttt180 -51.97 -24.51 6.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.438 ' CD2' ' HE2' ' B' ' 32' ' ' LYS . 7.9 tp -69.35 -56.68 6.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.173 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.571 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 9.2 mttm -54.37 -31.92 55.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.374 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.4 ttpt -77.6 -37.15 50.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.6 tt -72.46 -49.78 30.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.601 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 34.4 m -57.43 -55.59 20.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.22 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.461 ' C ' ' O ' ' A' ' 35' ' ' VAL . . . 32.8 36.64 0.04 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.483 1.115 . . . . 0.0 110.968 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.482 ' N ' ' O ' ' A' ' 35' ' ' VAL . 2.3 pp20? -78.54 -169.81 1.84 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.584 0.814 . . . . 0.0 110.286 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.473 ' N ' ' OE1' ' A' ' 37' ' ' GLU . 7.3 ttt180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.256 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.08 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.46 -64.76 0.84 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.568 0.805 . . . . 0.0 109.258 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -138.74 -49.28 0.06 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.537 1.148 . . . . 0.0 110.967 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 7.3 p -46.56 172.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 0.754 . . . . 0.0 110.018 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 69.8 m -131.17 -76.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.995 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 6' ' ' SER . . . . . 0.521 ' O ' ' CG2' ' B' ' 10' ' ' VAL . 0.9 OUTLIER 77.51 114.49 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 110.057 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.474 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.9 OUTLIER -79.44 -38.98 33.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -73.56 -42.98 60.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 1.143 . . . . 0.0 110.254 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . 0.476 ' CB ' ' HB2' ' B' ' 6' ' ' SER . . . -64.44 -45.79 85.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.239 -179.932 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . 0.521 ' CG2' ' O ' ' B' ' 6' ' ' SER . 68.0 t -74.04 -25.92 20.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.351 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.712 HH12 ' NH2' ' B' ' 15' ' ' ARG . 5.7 ttt-85 -66.79 -39.22 87.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . 0.415 ' O ' ' HB2' ' B' ' 16' ' ' SER . 16.0 ttt180 -79.33 -34.9 41.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . 0.414 ' O ' ' HG ' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -72.04 -36.14 69.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.212 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.472 HG23 ' O ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -71.62 -47.34 58.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.887 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.712 ' NH2' HH12 ' B' ' 11' ' ' ARG . 0.0 OUTLIER -58.61 -48.69 80.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 16' ' ' SER . . . . . 0.415 ' HB2' ' O ' ' B' ' 12' ' ' ARG . 0.2 OUTLIER -57.62 -47.68 81.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.572 1.17 . . . . 0.0 110.074 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . 0.474 ' CD1' HD13 ' A' ' 14' ' ' ILE . 82.2 mt -59.99 -39.06 84.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 0.0 109.422 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 tt0 -55.06 -56.75 16.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.296 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -56.1 -40.63 73.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.117 . . . . 0.0 110.336 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.452 ' CG ' HD12 ' B' ' 24' ' ' LEU . 31.5 tt0 -65.17 -36.99 85.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.562 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -60.78 -46.91 88.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . 0.443 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 1.1 t80 -73.17 -23.9 60.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.987 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.422 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 7.0 t60 -75.84 -43.04 47.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.092 . . . . 0.0 109.621 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.452 HD12 ' CG ' ' B' ' 20' ' ' GLN . 1.2 mt -80.52 -31.46 37.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.25 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . 0.445 ' N ' HD12 ' A' ' 24' ' ' LEU . 17.1 tt0 -67.67 -44.78 77.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 0.0 110.271 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 84.8 m-20 -78.45 -29.88 47.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.341 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 5.2 tt0 -70.03 -47.29 62.68 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.456 HG21 ' CG2' ' A' ' 28' ' ' VAL . 0.4 OUTLIER -66.65 -45.79 87.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.242 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.446 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -52.58 -55.2 23.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 10.8 ttt180 -68.22 -24.67 64.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.52 ' O ' ' CG2' ' B' ' 35' ' ' VAL . 18.6 tp -64.12 -43.89 93.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.535 ' O ' ' N ' ' B' ' 36' ' ' GLY . 3.6 mttm -69.29 -53.54 19.18 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 3.5 tttm -50.43 -57.63 7.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.095 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 15.2 tp -50.41 -38.95 45.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.601 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 92.0 t -78.73 -80.76 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.535 ' N ' ' O ' ' B' ' 32' ' ' LYS . . . 38.88 44.58 1.95 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.505 1.128 . . . . 0.0 111.02 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.71 -169.04 0.07 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 0.753 . . . . 0.0 110.326 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 12.0 tpp180 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 0.0 110.234 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.072 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -54.94 175.38 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 0.778 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 125.2 -48.26 0.97 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.554 1.159 . . . . 0.0 111.02 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 72.67 173.46 0.3 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 0.751 . . . . 0.0 109.997 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.451 ' O ' ' CB ' ' A' ' 6' ' ' SER . 18.9 m -89.77 -106.1 0.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.963 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.456 ' O ' ' HB ' ' A' ' 10' ' ' VAL . 0.1 OUTLIER 163.53 114.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.021 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.571 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 1.9 tm? -55.06 -29.74 58.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -71.76 -56.5 5.66 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.346 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.32 -39.42 93.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.456 ' HB ' ' O ' ' A' ' 6' ' ' SER . 0.3 OUTLIER -68.69 -40.6 81.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.946 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.571 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -68.98 -31.24 69.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.58 1.175 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.2 ttm180 -79.92 -28.14 39.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 110.259 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -79.02 -38.68 35.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.443 ' C ' ' CD1' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -68.48 -51.95 41.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.435 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -60.98 -48.76 80.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 110.332 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.4 m -60.64 -47.37 86.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.429 1.081 . . . . 0.0 110.01 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.452 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.53 -37.17 75.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.481 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 9.3 tt0 -59.34 -55.4 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 110.303 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 55.3 mt-10 -55.74 -45.63 77.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.324 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.409 ' HG3' ' CD1' ' A' ' 24' ' ' LEU . 14.4 tt0 -61.25 -40.7 95.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.652 HD22 ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -56.21 -49.96 72.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -71.48 -22.13 61.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.503 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.3 OUTLIER -75.51 -41.43 55.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.608 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.409 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 7.2 mt -80.4 -29.93 37.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 -69.29 -45.31 69.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 86.7 m-20 -78.83 -30.64 45.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 6.6 tp10 -70.42 -46.01 64.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.506 ' HB ' ' CG1' ' B' ' 28' ' ' VAL . 2.3 p -67.49 -50.84 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.513 ' HA ' ' CD ' ' A' ' 32' ' ' LYS . . . -52.74 -59.74 4.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 ttt180 -61.68 -26.81 68.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.3 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.561 ' O ' ' CG2' ' A' ' 35' ' ' VAL . 19.6 tp -64.66 -71.48 0.18 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.513 ' CD ' ' HA ' ' A' ' 29' ' ' ALA . 0.0 OUTLIER -50.65 -23.87 2.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -77.57 -34.56 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 31' ' ' LEU . 0.3 OUTLIER -80.15 -56.99 3.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.561 ' CG2' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -55.64 -63.21 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . 71.74 -56.84 1.33 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.534 1.146 . . . . 0.0 110.971 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.5 OUTLIER 39.13 -152.87 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 0.767 . . . . 0.0 110.281 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.263 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 177.81 98.12 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 0.775 . . . . 0.0 109.285 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.32 -34.95 0.98 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.454 1.096 . . . . 0.0 111.006 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 64.01 -82.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 0.775 . . . . 0.0 110.03 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 5' ' ' SER . . . . . 0.418 ' O ' ' O ' ' B' ' 6' ' ' SER . 0.4 OUTLIER -162.45 -74.4 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.984 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 6' ' ' SER . . . . . 0.495 ' HB2' ' CB ' ' B' ' 9' ' ' ALA . 0.4 OUTLIER 56.04 110.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.003 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.453 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 3.0 tm? -79.84 -39.11 31.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.13 . . . . 0.0 109.344 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -73.01 -40.72 64.94 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.329 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . 0.495 ' CB ' ' HB2' ' B' ' 6' ' ' SER . . . -66.54 -44.99 80.92 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.375 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . . . . . . . . . 25.1 t -73.46 -29.0 26.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.359 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.455 ' O ' HG21 ' B' ' 14' ' ' ILE . 6.6 ttt-85 -68.41 -36.17 78.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 2.5 tmt_? -81.12 -31.45 34.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 10.4 tttt -76.84 -34.26 57.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.264 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.461 ' CD1' ' C ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -72.93 -51.51 26.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.444 ' N ' HG22 ' B' ' 14' ' ' ILE . 2.2 ttt-85 -58.96 -51.66 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 4.8 m -57.74 -49.65 75.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . 0.481 ' CD1' ' HA ' ' A' ' 18' ' ' GLN . 0.1 OUTLIER -57.54 -40.2 78.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . 0.439 ' HA ' ' CD1' ' A' ' 17' ' ' LEU . 2.4 tt0 -54.36 -48.74 71.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -61.03 -40.11 92.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.44 1.087 . . . . 0.0 110.325 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.447 ' HG3' ' CD1' ' B' ' 24' ' ' LEU . 25.1 tt0 -70.62 -29.88 66.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.652 ' ND2' HD22 ' A' ' 21' ' ' ASN . 3.4 m-80 -63.94 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -76.01 -26.05 56.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.998 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 9.6 t-80 -75.31 -40.32 58.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.577 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.447 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -78.18 -37.87 44.74 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . 0.407 ' O ' HG21 ' B' ' 28' ' ' VAL . 26.5 tt0 -61.27 -44.37 97.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.355 179.926 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.18 -31.64 62.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.239 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' B' ' 30' ' ' ARG . 1.9 tp10 -62.02 -55.52 28.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.509 ' CG2' ' N ' ' B' ' 29' ' ' ALA . 3.2 m -60.18 -52.94 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.915 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.509 ' N ' ' CG2' ' B' ' 28' ' ' VAL . . . -47.83 -59.6 3.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' B' ' 27' ' ' GLU . 4.0 ptp180 -58.73 -25.4 62.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.485 ' O ' ' CG1' ' B' ' 35' ' ' VAL . 5.2 tp -70.88 -48.73 52.22 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.517 ' HA ' ' CG2' ' B' ' 35' ' ' VAL . 0.1 OUTLIER -61.85 -28.72 69.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.222 -179.921 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 9.3 ttpt -79.31 -44.36 21.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.339 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . 0.419 ' HB2' ' O ' ' B' ' 30' ' ' ARG . 0.1 OUTLIER -68.32 -53.33 24.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 109.313 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.517 ' CG2' ' HA ' ' B' ' 32' ' ' LYS . 18.1 m -50.4 -56.13 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.36 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.48 ' N ' ' CG2' ' B' ' 35' ' ' VAL . . . 32.77 37.73 0.05 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.555 1.159 . . . . 0.0 111.04 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' B' ' 35' ' ' VAL . 0.0 OUTLIER -55.42 -164.91 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 0.759 . . . . 0.0 110.326 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.259 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.433 ' N ' ' HD3' ' A' ' 11' ' ' ARG . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -49.45 -64.88 0.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 0.781 . . . . 0.0 109.3 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 138.5 44.36 0.08 OUTLIER Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 22.8 t -63.43 -70.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 0.76 . . . . 0.0 110.039 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -138.18 -50.8 0.58 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 110.001 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER -146.51 16.67 1.3 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.023 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.559 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -42.46 -37.98 1.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.07 . . . . 0.0 109.27 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 mm-40 -71.43 -40.64 70.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 6' ' ' SER . . . -70.88 -44.4 66.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.47 ' CG1' HG11 ' B' ' 10' ' ' VAL . 1.8 t -73.63 -24.15 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.559 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.9 ttp180 -73.65 -39.23 64.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.315 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.457 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 4.1 ptp85 -79.32 -27.27 42.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.26 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.457 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -79.24 -36.83 39.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.503 HD12 ' CD1' ' B' ' 17' ' ' LEU . 0.1 OUTLIER -70.36 -49.65 52.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.462 ' N ' HG22 ' A' ' 14' ' ' ILE . 1.8 tpp85 -65.17 -45.33 85.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 54.6 m -62.0 -51.24 68.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.956 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.426 ' N ' HD22 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.72 -41.33 90.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.13 -48.66 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 110.298 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -59.54 -46.8 87.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.416 ' OE1' ' OD1' ' B' ' 21' ' ' ASN . 2.7 tt0 -62.8 -37.16 85.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 110.247 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.557 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.4 m-80 -57.74 -50.42 73.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -67.77 -27.32 66.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.505 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 23.6 m170 -79.43 -32.43 42.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 109.604 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.454 ' HB3' ' CB ' ' B' ' 24' ' ' LEU . 1.2 tp -80.61 -28.73 36.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.923 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -75.49 -41.73 54.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.481 ' O ' ' CG ' ' A' ' 30' ' ' ARG . 88.8 m-20 -79.96 -28.19 39.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.241 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.519 ' O ' ' CB ' ' A' ' 31' ' ' LEU . 21.1 tt0 -71.73 -48.72 45.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 110.274 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.459 ' HA ' ' CG2' ' B' ' 28' ' ' VAL . 0.3 OUTLIER -68.25 -44.37 84.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.433 1.083 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.415 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -62.04 -57.88 9.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.481 ' CG ' ' O ' ' A' ' 26' ' ' ASN . 0.1 OUTLIER -62.0 -23.84 66.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.276 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.519 ' CB ' ' O ' ' A' ' 27' ' ' GLU . 7.5 tp -72.1 -49.62 34.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.476 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 11.6 mttm -58.63 -37.83 76.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.81 -46.07 55.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.358 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.64 -50.77 68.03 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.44 1.088 . . . . 0.0 109.266 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.476 ' CG2' ' HA ' ' A' ' 32' ' ' LYS . 16.0 m -62.25 -50.15 81.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.407 ' N ' ' CG2' ' A' ' 35' ' ' VAL . . . 41.0 29.62 0.31 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.474 1.109 . . . . 0.0 110.957 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.479 ' CG ' ' HB3' ' B' ' 37' ' ' GLU . 2.5 mm-40 -83.1 -17.87 41.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.579 0.811 . . . . 0.0 110.293 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 58.29 90.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 109.37 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . 109.04 33.29 2.82 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.449 1.093 . . . . 0.0 111.026 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -158.17 145.54 18.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 0.752 . . . . 0.0 109.999 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 5' ' ' SER . . . . . 0.428 ' O ' ' O ' ' B' ' 6' ' ' SER . 0.6 OUTLIER -108.92 40.61 1.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 6' ' ' SER . . . . . 0.518 ' HB2' ' CB ' ' B' ' 9' ' ' ALA . 0.3 OUTLIER 55.0 108.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.489 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 3.2 tm? -79.73 -35.73 38.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.563 1.164 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -74.62 -39.88 61.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . 0.518 ' CB ' ' HB2' ' B' ' 6' ' ' SER . . . -66.93 -44.8 79.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . 0.47 HG11 ' CG1' ' A' ' 10' ' ' VAL . 20.1 t -74.33 -27.91 22.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.489 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 0.2 OUTLIER -71.62 -32.3 67.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -80.39 -37.11 32.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -71.6 -37.91 70.92 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.46 HG23 ' O ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -68.9 -49.54 62.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.411 ' N ' ' CG2' ' B' ' 14' ' ' ILE . 9.2 ttt180 -62.13 -47.1 86.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.422 1.076 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 9.0 t -59.3 -51.54 69.53 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 110.003 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . 0.503 ' CD1' HD12 ' A' ' 14' ' ' ILE . 66.0 mt -55.36 -39.43 70.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 10.9 tt0 -58.98 -46.62 87.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 110.295 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -59.1 -44.99 92.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.437 1.086 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.448 ' CG ' HD23 ' B' ' 24' ' ' LEU . 14.6 tt0 -67.46 -31.43 71.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.225 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.557 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -63.02 -44.48 95.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.914 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 16.5 t80 -78.73 -23.71 45.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 111.023 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.45 ' HA ' ' ND2' ' B' ' 26' ' ' ASN . 50.8 t-80 -75.04 -44.5 47.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.658 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.475 ' CD1' ' N ' ' B' ' 24' ' ' LEU . 0.4 OUTLIER -80.1 -27.98 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . 0.475 ' O ' ' CB ' ' B' ' 29' ' ' ALA . 26.4 tt0 -70.09 -45.79 66.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . 0.45 ' ND2' ' HA ' ' B' ' 23' ' ' HIS . 1.0 OUTLIER -75.33 -38.74 60.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . 0.412 ' N ' ' CG ' ' B' ' 26' ' ' ASN . 9.3 tt0 -65.44 -63.16 1.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.52 ' CG1' ' N ' ' B' ' 29' ' ' ALA . 0.9 OUTLIER -52.54 -50.66 39.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.52 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -54.67 -64.89 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 61.6 ttt-85 -51.78 -24.21 5.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.562 ' CD1' ' CG1' ' B' ' 35' ' ' VAL . 0.5 OUTLIER -72.96 -61.5 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.323 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.502 ' HG3' ' CD2' ' A' ' 31' ' ' LEU . 3.1 mttm -47.68 -29.86 3.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.2 ttpp -80.41 -37.43 32.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . 0.44 ' N ' ' O ' ' B' ' 31' ' ' LEU . 1.7 tm? -73.76 -53.39 10.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.562 ' CG1' ' CD1' ' B' ' 31' ' ' LEU . 32.6 m -57.48 -54.76 26.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.289 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.455 ' C ' ' O ' ' B' ' 35' ' ' VAL . . . 32.93 37.92 0.06 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.466 1.104 . . . . 0.0 110.939 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . 0.479 ' HB3' ' CG ' ' A' ' 37' ' ' GLU . 0.0 OUTLIER -53.36 -178.74 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 0.774 . . . . 0.0 110.248 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 4.1 ttt85 . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.602 1.189 . . . . 0.0 110.258 -179.937 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.532 1.094 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -60.14 95.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 0.8 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.587 ' O ' ' CB ' ' A' ' 4' ' ' SER . . . 166.91 -84.85 0.1 OUTLIER Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.448 1.093 . . . . 0.0 111.043 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.587 ' CB ' ' O ' ' A' ' 3' ' ' GLY . 1.4 t 152.42 -60.95 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 0.735 . . . . 0.0 109.969 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -155.06 -57.49 0.1 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.496 1.122 . . . . 0.0 109.967 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.495 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER -152.14 21.38 0.66 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 109.92 -179.951 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.566 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.7 OUTLIER -38.85 -40.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -70.18 -45.48 66.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.336 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.495 ' N ' ' O ' ' A' ' 6' ' ' SER . . . -67.31 -46.26 74.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.463 ' CG1' HG11 ' B' ' 10' ' ' VAL . 2.5 t -69.74 -27.05 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.566 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 5.3 ttt180 -73.46 -37.46 65.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.0 ttt180 -79.14 -28.48 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 110.325 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.43 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.06 -39.53 33.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.456 ' C ' ' CD1' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -66.94 -49.48 73.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.42 ' N ' HG21 ' A' ' 14' ' ' ILE . 1.4 ttp180 -63.28 -46.73 85.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 81.1 p -59.87 -50.82 72.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.43 ' HG ' ' O ' ' A' ' 13' ' ' LYS . 13.6 mt -56.62 -36.5 69.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.422 1.076 . . . . 0.0 109.249 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.401 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 1.1 tt0 -59.91 -49.26 78.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.352 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -57.3 -48.75 78.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.46 ' NE2' ' OD1' ' B' ' 21' ' ' ASN . 18.3 tt0 -60.3 -39.38 86.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 110.239 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.577 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -55.83 -50.14 71.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.94 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -70.89 -23.11 62.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 110.985 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.425 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.5 OUTLIER -75.29 -41.6 56.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.559 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.438 ' CD1' ' CG ' ' A' ' 20' ' ' GLN . 6.2 mt -80.71 -30.9 36.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.8 tt0 -66.51 -48.2 70.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.234 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 60.2 m-20 -75.16 -34.21 61.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.233 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.479 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 19.3 tt0 -65.21 -57.61 8.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.476 ' HB ' HG12 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -57.25 -43.76 82.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.442 1.089 . . . . 0.0 109.26 -179.923 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.411 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.93 -68.04 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.515 ' HG3' ' N ' ' A' ' 31' ' ' LEU . 2.9 ppt_? -52.91 -22.99 6.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 110.288 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.515 ' N ' ' HG3' ' A' ' 30' ' ' ARG . 2.5 tp -72.32 -56.56 5.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.529 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 1.8 mttm -52.1 -32.98 37.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -79.02 -31.85 44.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 tp -77.23 -49.37 15.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.283 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.602 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 35.4 m -54.78 -57.59 6.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.43 ' N ' ' CG2' ' A' ' 35' ' ' VAL . . . 38.78 27.54 0.06 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.485 ' HG2' ' CB ' ' B' ' 37' ' ' GLU . 0.4 OUTLIER -122.84 -16.2 7.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 0.758 . . . . 0.0 110.261 -179.98 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 15.1 ttp180 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.433 1.083 . . . . 0.0 110.266 -179.984 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -95.77 168.77 10.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 0.756 . . . . 0.0 109.256 -179.908 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -132.33 106.59 0.66 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.509 1.13 . . . . 0.0 111.027 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 1.8 t -172.27 -175.02 1.33 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 0.789 . . . . 0.0 109.938 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 5' ' ' SER . . . . . 0.408 ' O ' ' CB ' ' B' ' 6' ' ' SER . 3.3 m -100.27 -52.85 3.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.169 . . . . 0.0 110.001 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 6' ' ' SER . . . . . 0.408 ' CB ' ' O ' ' B' ' 5' ' ' SER . 0.9 OUTLIER 79.24 117.45 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.041 -179.951 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.561 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 2.2 tm? -62.8 -29.18 70.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -74.65 -46.8 35.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.419 1.074 . . . . 0.0 110.273 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.41 -43.58 80.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . 0.463 HG11 ' CG1' ' A' ' 10' ' ' VAL . 0.3 OUTLIER -69.22 -37.27 75.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.344 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.561 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 9.2 ttt85 -66.73 -32.96 74.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.327 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 1.9 ttt-85 -80.18 -30.19 38.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.235 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 2.5 tttt -77.26 -37.56 52.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.467 HG22 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -70.39 -53.71 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.358 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.467 ' N ' HG22 ' B' ' 14' ' ' ILE . 15.3 ttt180 -58.04 -46.33 85.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 39.4 m -58.01 -51.14 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 110.005 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . 0.435 HD22 ' N ' ' B' ' 17' ' ' LEU . 0.1 OUTLIER -59.63 -39.33 83.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.24 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.9 -48.18 73.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.652 1.22 . . . . 0.0 110.298 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 20.6 mt-10 -61.53 -42.73 99.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.259 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.425 ' CD ' ' OD1' ' A' ' 21' ' ' ASN . 25.1 tt0 -66.84 -31.82 72.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.577 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 3.6 m-80 -63.52 -52.7 60.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -69.98 -24.96 63.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 111.03 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.45 ' O ' ' HB2' ' B' ' 27' ' ' GLU . 47.1 t60 -77.86 -38.09 46.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.674 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.502 ' O ' ' CG1' ' B' ' 28' ' ' VAL . 6.2 mp -78.61 -30.73 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.268 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . 0.434 ' O ' HG21 ' B' ' 28' ' ' VAL . 67.4 tt0 -72.3 -37.33 69.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.318 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -79.89 -28.94 39.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . 0.45 ' HB2' ' O ' ' B' ' 23' ' ' HIS . 0.8 OUTLIER -70.5 -43.89 68.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.502 ' CG1' ' O ' ' B' ' 24' ' ' LEU . 8.8 m -68.11 -52.98 32.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.475 ' N ' HG22 ' B' ' 28' ' ' VAL . . . -48.94 -50.86 33.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 12.8 ttt-85 -69.77 -30.24 67.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.505 ' CD2' ' HG3' ' A' ' 32' ' ' LYS . 43.0 tp -58.93 -53.1 62.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.501 ' HE2' ' CD2' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -62.29 -54.99 32.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttmt -45.58 -52.86 9.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -59.52 -30.78 68.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.602 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 74.9 t -88.51 -92.04 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.445 ' N ' HG13 ' B' ' 35' ' ' VAL . . . 85.4 -31.48 3.82 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.438 1.086 . . . . 0.0 111.011 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . 0.485 ' CB ' ' HG2' ' A' ' 37' ' ' GLU . 12.1 mm-40 -60.02 -175.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 0.729 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 110.269 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.034 -0.826 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -53.76 -65.91 0.48 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.497 0.763 . . . . 0.0 109.306 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -165.66 -41.89 0.02 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.564 1.165 . . . . 0.0 111.022 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -120.12 160.42 22.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 0.782 . . . . 0.0 110.033 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.42 ' O ' ' CB ' ' A' ' 6' ' ' SER . 46.1 m -45.53 -58.56 3.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 0.0 110.0 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.509 ' O ' ' CG2' ' A' ' 10' ' ' VAL . 1.6 m 79.06 131.07 0.05 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.135 . . . . 0.0 109.952 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.473 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 54.0 tp -79.56 -39.43 31.84 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -71.04 -45.82 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.347 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.472 ' CB ' ' HB2' ' A' ' 6' ' ' SER . . . -64.37 -45.3 88.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.509 ' CG2' ' O ' ' A' ' 6' ' ' SER . 80.9 t -72.58 -25.06 22.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 2.0 ttt180 -71.33 -40.38 70.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.432 1.083 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.443 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -78.71 -27.62 45.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.264 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.443 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -78.57 -38.56 39.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.334 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.464 HG21 ' N ' ' A' ' 15' ' ' ARG . 0.1 OUTLIER -68.78 -48.42 71.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.464 ' N ' HG21 ' A' ' 14' ' ' ILE . 1.6 ttp180 -63.7 -45.44 89.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.342 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.1 t -58.57 -50.03 75.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 0.0 109.985 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.472 ' CD1' HD13 ' B' ' 14' ' ' ILE . 77.8 mt -57.42 -38.82 74.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 -179.949 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.465 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 1.3 tt0 -57.65 -48.89 78.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -58.99 -45.59 90.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.422 ' NE2' ' OD1' ' B' ' 21' ' ' ASN . 37.0 tt0 -64.83 -32.54 74.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.551 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -62.22 -47.63 83.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -76.01 -23.42 55.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.47 -45.33 46.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.517 ' N ' ' CD1' ' A' ' 24' ' ' LEU . 0.3 OUTLIER -79.6 -36.8 37.5 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.46 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 55.4 tt0 -62.3 -45.6 92.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.285 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 -75.74 -33.45 60.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.448 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 3.8 tp10 -63.93 -53.73 45.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.524 ' CG1' ' CG2' ' B' ' 28' ' ' VAL . 3.9 m -60.14 -54.47 34.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.522 ' N ' ' CG2' ' A' ' 28' ' ' VAL . . . -41.97 -58.62 2.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.332 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.9 ttt85 -64.07 -25.54 68.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.519 ' HG ' ' CD2' ' B' ' 31' ' ' LEU . 0.9 OUTLIER -73.39 -67.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.555 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.0 OUTLIER -51.46 -25.77 7.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 109.238 -179.93 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.72 -43.62 22.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 tt -71.57 -53.87 12.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.661 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 16.5 m -44.93 -55.6 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.484 ' N ' ' CG2' ' A' ' 35' ' ' VAL . . . 32.61 37.51 0.05 OUTLIER Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.516 1.135 . . . . 0.0 110.949 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.574 ' OE1' ' N ' ' A' ' 38' ' ' ARG . 0.1 OUTLIER -84.03 -160.69 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 0.799 . . . . 0.0 110.308 179.947 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.574 ' N ' ' OE1' ' A' ' 37' ' ' GLU . 12.0 ttp180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 55.32 -160.31 0.18 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 0.752 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -107.84 -160.18 20.72 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 4' ' ' SER . . . . . 0.473 ' O ' ' CB ' ' B' ' 5' ' ' SER . 4.2 t 60.61 116.22 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 0.763 . . . . 0.0 109.955 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 5' ' ' SER . . . . . 0.473 ' CB ' ' O ' ' B' ' 4' ' ' SER . 1.0 OUTLIER 161.74 134.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.93 179.953 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 6' ' ' SER . . . . . 0.512 ' O ' ' CG2' ' B' ' 10' ' ' VAL . 0.4 OUTLIER -164.78 109.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.152 . . . . 0.0 110.0 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.561 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 7.3 tp -69.74 -32.42 70.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -73.52 -42.49 61.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . 0.455 ' CB ' ' HB2' ' B' ' 6' ' ' SER . . . -75.75 -40.19 55.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . 0.512 ' CG2' ' O ' ' B' ' 6' ' ' SER . 64.2 t -70.67 -32.01 47.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.135 . . . . 0.0 109.314 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.561 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 9.3 ttt180 -74.75 -34.25 62.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.558 1.161 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -77.01 -28.86 55.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.261 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 2.7 tmtp? -77.13 -40.72 44.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.601 1.188 . . . . 0.0 109.286 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.48 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -68.33 -53.45 28.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.48 ' N ' HG23 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -57.24 -46.81 82.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 110.337 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 31.5 m -59.22 -54.02 51.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.961 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . 0.467 HD22 ' N ' ' B' ' 17' ' ' LEU . 0.2 OUTLIER -56.41 -40.87 75.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -53.71 -48.65 69.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.338 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . 0.401 ' O ' ' HB2' ' B' ' 23' ' ' HIS . 34.6 mt-10 -60.36 -44.65 95.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.423 ' CD ' ' OD1' ' A' ' 21' ' ' ASN . 6.6 tt0 -64.76 -34.76 79.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.551 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 3.6 m-80 -60.5 -48.94 79.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.414 1.071 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -71.92 -24.7 61.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 110.97 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.49 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 0.1 OUTLIER -79.43 -34.82 41.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.604 -179.947 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.402 ' HB3' ' HB3' ' A' ' 24' ' ' LEU . 6.6 mt -80.76 -29.25 36.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.6 1.187 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 16.8 tt0 -73.52 -46.06 49.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 87.8 m-20 -75.09 -32.59 61.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . 0.49 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 9.1 tt0 -66.68 -50.69 62.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.417 1.073 . . . . 0.0 110.259 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.528 ' HA ' ' HB3' ' B' ' 31' ' ' LEU . 0.6 OUTLIER -61.55 -46.26 96.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.58 1.175 . . . . 0.0 109.271 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.445 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -49.63 -62.2 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 34.1 ttt180 -63.37 -24.85 68.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 110.266 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.528 ' HB3' ' HA ' ' B' ' 28' ' ' VAL . 0.0 OUTLIER -70.97 -29.87 65.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.464 ' HE2' ' CD2' ' A' ' 31' ' ' LEU . 1.3 mttm -79.68 -56.82 4.02 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.562 1.164 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.8 ttpp -53.06 -57.39 10.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.5 tt -44.55 -36.24 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.661 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 43.9 t -79.46 -68.66 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.473 ' C ' ' O ' ' B' ' 35' ' ' VAL . . . 31.62 48.06 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.47 1.106 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . 0.521 ' HB3' ' CG ' ' A' ' 37' ' ' GLU . 0.1 OUTLIER -64.55 -170.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 0.765 . . . . 0.0 110.278 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . 0.478 ' O ' ' CD ' ' B' ' 38' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.357 1.036 . . . . 0.0 110.278 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.971 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -111.42 70.53 0.72 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.427 0.722 . . . . 0.0 109.283 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -138.66 104.21 0.43 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -165.29 -170.17 1.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 0.773 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.488 ' O ' ' CB ' ' A' ' 6' ' ' SER . 1.5 m -80.86 -151.35 0.08 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.544 1.152 . . . . 0.0 110.002 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.517 ' O ' ' CG2' ' A' ' 10' ' ' VAL . 0.7 OUTLIER 84.63 124.67 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.4 1.062 . . . . 0.0 109.991 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.519 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 7.2 tp -80.41 -37.13 32.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.227 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -74.95 -43.16 55.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.501 ' CB ' ' HB2' ' A' ' 6' ' ' SER . . . -66.21 -43.92 85.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.517 ' CG2' ' O ' ' A' ' 6' ' ' SER . 96.1 t -74.41 -26.4 20.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.519 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -71.34 -35.5 71.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.9 ttt180 -79.56 -34.79 40.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.489 1.118 . . . . 0.0 110.297 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.415 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -74.55 -39.88 62.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.475 HD11 ' C ' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -66.39 -55.52 18.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.449 ' N ' ' CG2' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -57.82 -45.67 85.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.1 t -59.71 -55.79 29.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.564 1.165 . . . . 0.0 110.027 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.478 ' CD1' HD11 ' B' ' 14' ' ' ILE . 85.1 mt -54.05 -40.97 67.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -55.06 -48.16 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.092 . . . . 0.0 110.243 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -60.61 -40.68 92.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.431 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 12.6 tt0 -70.2 -31.59 69.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.355 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.0 m-80 -62.44 -47.92 81.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -78.04 -22.94 48.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 110.947 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.48 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 12.6 t-160 -76.61 -41.8 44.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.561 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.404 ' O ' ' HB ' ' A' ' 28' ' ' VAL . 6.5 mp -79.55 -30.1 41.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 55.0 tt0 -69.82 -43.72 71.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.233 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -80.56 -26.05 38.19 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.39 1.056 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.48 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 31.0 tt0 -75.57 -40.29 56.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . 0.504 HG23 ' CG2' ' B' ' 28' ' ' VAL . 1.4 p -75.18 -47.52 35.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . 0.456 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.8 -49.3 77.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.322 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.454 ' HG2' ' O ' ' A' ' 27' ' ' GLU . 29.0 ptt180 -63.56 -35.4 80.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.601 1.188 . . . . 0.0 110.3 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.576 ' CD2' ' NZ ' ' B' ' 32' ' ' LYS . 0.2 OUTLIER -59.92 -65.09 0.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.501 ' HE2' ' CD2' ' B' ' 31' ' ' LEU . 0.6 OUTLIER -48.85 -36.52 17.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 5.3 tttt -65.34 -66.73 0.51 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.29 -50.99 20.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . 0.56 ' CG1' ' HB ' ' B' ' 35' ' ' VAL . 2.4 t -50.49 -68.33 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.522 ' N ' HG12 ' A' ' 35' ' ' VAL . . . 28.7 42.66 0.03 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.545 1.153 . . . . 0.0 111.015 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.479 ' N ' ' O ' ' A' ' 35' ' ' VAL . 0.9 OUTLIER -76.87 -158.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 0.749 . . . . 0.0 110.33 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.448 ' C ' ' O ' ' A' ' 37' ' ' GLU . 10.4 ttt180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.261 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 111.037 -0.825 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 175.61 115.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 0.76 . . . . 0.0 109.327 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . 131.85 -48.31 0.97 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.589 1.18 . . . . 0.0 111.018 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 66.14 139.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 0.774 . . . . 0.0 109.941 179.921 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 4.3 p 167.23 103.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.998 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 6' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -162.23 113.93 1.64 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.003 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 7' ' ' LEU . . . . . 0.51 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -81.68 -31.38 32.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.75 -51.93 62.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.145 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.74 -47.89 70.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 10' ' ' VAL . . . . . 0.471 HG12 ' CG1' ' A' ' 10' ' ' VAL . 55.3 t -63.93 -27.46 42.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.51 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 19.7 ttt85 -68.15 -53.55 24.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.257 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -65.39 -23.64 67.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.83 -43.9 28.98 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . 0.504 HG21 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -68.05 -44.55 84.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 15' ' ' ARG . . . . . 0.504 ' N ' HG21 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -66.72 -40.11 88.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 110.24 -179.965 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 26.3 t -67.32 -50.98 57.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 17' ' ' LEU . . . . . . . . . . . . . 82.3 mt -57.1 -36.1 70.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -62.39 -52.43 63.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 56.2 mt-10 -56.42 -41.13 75.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.459 ' CG ' ' OD1' ' A' ' 21' ' ' ASN . 15.9 tt0 -68.3 -36.04 78.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.452 1.095 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -59.05 -44.22 91.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 22' ' ' TYR . . . . . 0.424 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.6 OUTLIER -78.33 -24.06 46.75 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 110.955 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.29 -45.14 41.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.568 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 24' ' ' LEU . . . . . 0.458 ' CD1' ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -79.06 -26.79 43.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.113 . . . . 0.0 109.264 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 25' ' ' GLU . . . . . 0.424 ' CB ' ' O ' ' B' ' 21' ' ' ASN . 35.6 tt0 -68.61 -45.77 71.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 26' ' ' ASN . . . . . 0.424 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 81.4 m-20 -76.56 -32.86 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -67.93 -49.74 60.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.507 1.13 . . . . 0.0 110.306 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 28' ' ' VAL . . . . . 0.504 ' CG2' HG23 ' A' ' 28' ' ' VAL . 2.0 p -61.76 -50.11 81.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 29' ' ' ALA . . . . . 0.485 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -48.77 -54.63 14.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 9.3 ttt85 -65.81 -24.8 66.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 31' ' ' LEU . . . . . 0.501 ' CD2' ' HE2' ' A' ' 32' ' ' LYS . 17.3 tp -69.27 -66.47 0.58 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 32' ' ' LYS . . . . . 0.576 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 0.5 OUTLIER -51.27 -27.01 8.21 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.405 1.066 . . . . 0.0 109.282 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 6.4 ttmt -78.28 -43.78 27.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.8 tt -67.87 -53.21 28.45 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 35' ' ' VAL . . . . . 0.56 ' HB ' ' CG1' ' A' ' 35' ' ' VAL . 24.1 m -47.04 -53.94 2.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.381 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 36' ' ' GLY . . . . . 0.447 ' N ' HG21 ' B' ' 35' ' ' VAL . . . 69.74 -56.76 0.73 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.48 1.112 . . . . 0.0 110.999 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 37' ' ' GLU . . . . . 0.425 ' O ' ' O ' ' B' ' 36' ' ' GLY . 0.3 OUTLIER -52.4 -172.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 0.744 . . . . 0.0 110.29 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.548 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 6.7 tp . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.401 ' CG ' ' N ' ' A' ' 9' ' ' ALA . 8.4 pt-20 -75.28 -40.83 58.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.341 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.401 ' N ' ' CG ' ' A' ' 8' ' ' GLU . . . -66.97 -45.84 76.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.565 HG13 HG11 ' B' ' 10' ' ' VAL . 0.4 OUTLIER -71.52 -39.19 70.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.548 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.1 ttt-85 -61.84 -32.87 73.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.4 ttt85 -80.3 -32.98 37.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.297 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.495 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -72.52 -33.55 66.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.596 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -76.0 -47.82 30.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.66 -41.17 98.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.4 m -67.74 -56.21 10.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.029 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.479 HD22 ' CG ' ' B' ' 21' ' ' ASN . 81.8 mt -53.62 -38.25 63.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.331 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -60.4 -50.91 71.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -58.95 -39.81 82.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.42 1.075 . . . . 0.0 110.351 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.41 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 7.4 tt0 -69.27 -32.5 71.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.6 OUTLIER -64.01 -47.17 81.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -75.8 -24.34 55.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 111.0 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 m-70 -75.32 -44.04 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.613 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.515 ' O ' HD22 ' B' ' 24' ' ' LEU . 3.1 mp -79.34 -28.33 42.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.0 tt0 -68.9 -46.91 67.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 72.5 m-20 -76.44 -31.38 57.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -69.06 -59.33 3.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' B' ' 28' ' ' VAL . 0.4 OUTLIER -56.11 -52.43 50.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.542 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -46.78 -64.33 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.9 ttt85 -55.88 -24.1 35.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.239 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.624 ' O ' HG22 ' A' ' 35' ' ' VAL . 3.0 tp -69.98 -60.88 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.564 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.4 OUTLIER -49.69 -33.15 14.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.38 -30.37 42.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 31' ' ' LEU . 4.2 tt -79.5 -51.13 9.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.771 ' HB ' HG11 ' B' ' 35' ' ' VAL . 31.2 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.565 HG11 HG13 ' A' ' 10' ' ' VAL . 76.9 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.586 ' O ' HG22 ' B' ' 14' ' ' ILE . 5.0 ttm180 -68.2 -42.79 79.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 12' ' ' ARG . . . . . 0.484 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 1.2 ptp180 -78.08 -24.94 47.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 13' ' ' LYS . . . . . 0.488 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.6 OUTLIER -79.46 -36.18 39.21 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.745 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -70.38 -46.14 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 15' ' ' ARG . . . . . 0.437 ' CZ ' ' HB3' ' B' ' 15' ' ' ARG . 1.6 ttp-105 -66.51 -46.39 76.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.337 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 47.0 t -62.69 -53.1 59.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.984 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 17' ' ' LEU . . . . . 0.433 ' CD2' ' OD1' ' A' ' 21' ' ' ASN . 64.7 mt -55.84 -41.39 74.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -55.11 -50.21 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 110.265 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -58.3 -41.88 85.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.303 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.432 ' HG2' ' ND2' ' A' ' 21' ' ' ASN . 1.5 tt0 -69.26 -32.9 72.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.7 m-80 -61.34 -44.53 97.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 22' ' ' TYR . . . . . 0.454 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.1 OUTLIER -79.15 -24.32 43.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.996 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -76.56 -41.43 46.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.628 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.613 HD21 HG11 ' A' ' 28' ' ' VAL . 0.6 OUTLIER -79.74 -30.74 40.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -68.31 -42.87 78.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 26' ' ' ASN . . . . . 0.454 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 64.8 m-20 -79.34 -29.25 42.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -69.33 -46.55 66.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -69.89 -45.39 77.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.44 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -57.78 -55.7 31.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -26.27 68.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.251 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 0.925 ' O ' HG23 ' B' ' 35' ' ' VAL . 13.5 tp -63.3 -49.55 73.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.516 ' HG2' HD21 ' A' ' 31' ' ' LEU . 1.7 mttm -63.47 -51.63 64.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttpt -53.19 -42.11 65.95 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.2 tp -68.16 -37.15 80.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 0.925 HG23 ' O ' ' B' ' 31' ' ' LEU . 60.5 t . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.543 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -72.44 -48.13 43.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.353 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.9 -46.1 75.94 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.406 1.066 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.531 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -65.47 -39.74 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.543 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 3.0 ttt180 -62.98 -37.2 86.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 tmt_? -78.21 -25.39 46.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.239 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.842 ' HD3' HD11 ' B' ' 14' ' ' ILE . 3.1 tttt -79.31 -37.73 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.749 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -69.87 -46.98 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.9 ttp85 -64.5 -46.53 82.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 1.109 . . . . 0.0 110.313 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.2 m -60.6 -49.56 77.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 109.923 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.404 ' HB3' ' HB3' ' B' ' 17' ' ' LEU . 63.9 mt -57.18 -38.97 74.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.517 ' HA ' HD12 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -56.8 -59.83 4.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 0.0 110.355 179.918 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -50.39 -44.23 54.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.82 ' HG3' HD12 ' A' ' 24' ' ' LEU . 1.5 tt0 -61.82 -46.47 89.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.252 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.618 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -49.92 -44.65 50.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -77.33 -22.73 51.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.995 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 7.9 t-80 -74.22 -45.78 45.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.82 HD12 ' HG3' ' A' ' 20' ' ' GLN . 2.1 mt -79.78 -28.78 40.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.264 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 51.2 tt0 -68.85 -44.76 72.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 89.4 m-20 -78.37 -31.47 48.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.125 . . . . 0.0 109.352 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.424 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 1.4 tp10 -69.34 -52.47 26.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.223 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 0.786 HG22 HD22 ' B' ' 31' ' ' LEU . 1.2 p -61.29 -51.04 77.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.231 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.518 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.36 -55.65 12.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.2 ttt-85 -63.67 -25.91 68.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.947 HD21 ' HB3' ' B' ' 32' ' ' LYS . 1.5 tp -72.25 -32.8 67.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.636 ' HG3' HD21 ' B' ' 31' ' ' LEU . 2.8 mttm -75.38 -37.83 60.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -76.16 -32.46 59.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.3 tp -74.64 -45.18 46.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.966 HG11 HG21 ' B' ' 35' ' ' VAL . 34.0 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.47 HG11 HG13 ' A' ' 10' ' ' VAL . 1.8 t . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.411 ' HA ' HG22 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -71.06 -35.76 72.03 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.53 1.144 . . . . 0.0 110.246 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 12' ' ' ARG . . . . . 0.413 ' O ' ' CB ' ' B' ' 16' ' ' SER . 2.6 ttt180 -79.75 -32.1 41.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.325 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 1.8 tttt -76.63 -38.27 54.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.379 1.05 . . . . 0.0 109.336 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.842 HD11 ' HD3' ' A' ' 13' ' ' LYS . 0.1 OUTLIER -69.08 -54.18 21.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 15' ' ' ARG . . . . . 0.5 ' N ' HG23 ' B' ' 14' ' ' ILE . 6.1 ptt180 -59.7 -42.33 92.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.237 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 16' ' ' SER . . . . . 0.477 ' N ' ' CG ' ' B' ' 15' ' ' ARG . 20.4 m -62.34 -56.1 21.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.002 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 17' ' ' LEU . . . . . 0.618 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -56.63 -39.03 72.94 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -55.05 -48.89 72.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 51.3 mt-10 -59.23 -43.24 92.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.27 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.839 ' HG3' HD13 ' B' ' 24' ' ' LEU . 1.4 tt0 -67.67 -33.01 74.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 110.362 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.547 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.8 m-80 -61.17 -46.98 88.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -76.46 -23.82 53.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -76.76 -41.21 45.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.17 . . . . 0.0 109.64 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.839 HD13 ' HG3' ' B' ' 20' ' ' GLN . 10.0 mp -81.02 -26.71 36.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.155 . . . . 0.0 109.375 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 25' ' ' GLU . . . . . 0.614 ' HA ' HD22 ' A' ' 24' ' ' LEU . 37.7 tt0 -74.02 -41.25 62.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 26' ' ' ASN . . . . . 0.466 ' O ' ' HB2' ' B' ' 30' ' ' ARG . 76.2 m-20 -79.23 -33.89 43.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.73 -44.64 77.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 0.614 HG23 HG23 ' A' ' 28' ' ' VAL . 3.4 p -67.46 -49.78 68.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.468 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -53.0 -52.33 58.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 30' ' ' ARG . . . . . 0.466 ' HB2' ' O ' ' B' ' 26' ' ' ASN . 3.7 ttt180 -67.55 -24.04 65.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 0.786 HD22 HG22 ' A' ' 28' ' ' VAL . 13.4 tp -70.86 -64.09 0.97 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.947 ' HB3' HD21 ' A' ' 31' ' ' LEU . 1.1 ptpm? -50.68 -35.31 30.38 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.14 -64.13 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -49.22 -53.79 19.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 0.966 HG21 HG11 ' A' ' 35' ' ' VAL . 6.5 m . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.463 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 21.1 tp . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -74.28 -42.93 58.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.61 -44.93 80.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.274 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.585 HG12 HG12 ' B' ' 10' ' ' VAL . 53.8 t -72.25 -27.34 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.463 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -69.88 -38.65 76.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.284 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ARG . . . . . 0.423 ' O ' ' CB ' ' A' ' 16' ' ' SER . 3.0 tmt_? -79.5 -28.95 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.585 ' O ' HD12 ' A' ' 17' ' ' LEU . 0.0 OUTLIER -77.62 -38.08 48.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.233 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.538 ' CG1' ' HB3' ' B' ' 13' ' ' LYS . 0.0 OUTLIER -68.17 -51.84 44.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.235 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.472 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -63.16 -43.82 97.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.28 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 45.9 t -64.02 -43.81 94.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 110.046 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.625 HD22 ' HA ' ' B' ' 18' ' ' GLN . 16.6 mt -63.96 -40.66 96.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.47 -50.3 72.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.28 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.407 ' O ' ' CG ' ' A' ' 23' ' ' HIS . 18.8 mt-10 -59.92 -41.29 91.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 110.335 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.886 ' HG3' HD12 ' A' ' 24' ' ' LEU . 2.3 tt0 -68.72 -31.3 70.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 110.302 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 2.6 m-80 -63.39 -46.86 84.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' TYR . . . . . 0.402 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 16.2 m-85 -76.46 -23.71 53.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.163 . . . . 0.0 110.958 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.407 ' CG ' ' O ' ' A' ' 19' ' ' GLU . 49.1 m170 -78.55 -40.62 34.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.399 1.062 . . . . 0.0 109.577 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.886 HD12 ' HG3' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -80.84 -26.73 36.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.488 ' HA ' HD22 ' B' ' 24' ' ' LEU . 64.5 tt0 -74.6 -43.49 55.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.402 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 73.4 m-20 -77.07 -31.29 55.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 25.8 tt0 -70.92 -50.44 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 0.642 HG23 HG23 ' B' ' 28' ' ' VAL . 3.1 p -61.17 -50.76 79.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.574 1.171 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -51.97 -53.02 46.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.268 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.0 ttt85 -64.09 -26.67 68.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.737 ' O ' HG13 ' A' ' 35' ' ' VAL . 2.1 tp -71.25 -62.86 1.25 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.365 1.041 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.731 ' HB3' HD21 ' B' ' 31' ' ' LEU . 1.4 ptpm? -52.95 -25.97 13.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.207 -179.896 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.28 -45.92 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.54 -51.69 47.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.737 HG13 ' O ' ' A' ' 31' ' ' LEU . 11.6 m . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.585 HG12 HG12 ' A' ' 10' ' ' VAL . 21.9 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.627 ' O ' HG22 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -73.07 -41.71 63.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.457 1.098 . . . . 0.0 110.315 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 21.5 ptt180 -76.46 -25.37 54.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 13' ' ' LYS . . . . . 0.538 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -77.21 -37.67 52.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.732 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.1 OUTLIER -70.52 -43.33 77.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.569 1.168 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -42.4 71.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.318 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 27.5 t -66.62 -54.5 22.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.02 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 17' ' ' LEU . . . . . 0.409 ' HG ' ' O ' ' B' ' 13' ' ' LYS . 91.8 mt -56.48 -39.11 72.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 18' ' ' GLN . . . . . 0.625 ' HA ' HD22 ' A' ' 17' ' ' LEU . 1.9 tt0 -57.03 -58.81 6.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 19' ' ' GLU . . . . . 0.418 ' HB3' ' CE1' ' B' ' 23' ' ' HIS . 8.2 mt-10 -53.25 -42.71 66.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.608 ' CG ' HD12 ' B' ' 24' ' ' LEU . 3.4 tt0 -62.9 -40.53 97.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.408 1.067 . . . . 0.0 110.279 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -57.71 -42.51 83.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 22' ' ' TYR . . . . . 0.407 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.2 OUTLIER -77.71 -22.59 50.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.499 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 23.5 m170 -75.77 -42.94 48.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 109.595 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.608 HD12 ' CG ' ' B' ' 20' ' ' GLN . 1.9 mt -80.88 -28.31 36.0 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 tt0 -69.29 -46.0 68.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 26' ' ' ASN . . . . . 0.407 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 76.8 m-20 -79.16 -31.05 43.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.416 1.073 . . . . 0.0 109.314 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 1.2 tt0 -70.39 -49.28 50.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.541 1.15 . . . . 0.0 110.349 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 0.642 HG23 HG23 ' A' ' 28' ' ' VAL . 3.8 p -65.28 -51.16 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -51.57 -47.43 63.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 74.1 ttt-85 -69.49 -27.67 65.4 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 0.731 HD21 ' HB3' ' A' ' 32' ' ' LYS . 0.2 OUTLIER -65.89 -62.64 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.342 179.914 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.467 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -51.98 -40.16 60.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.298 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -61.49 -63.21 1.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.71 -51.21 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 0.654 HG21 HG11 ' A' ' 35' ' ' VAL . 8.9 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.431 ' C ' HD13 ' A' ' 7' ' ' LEU . 3.1 tm? . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -72.78 -47.5 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.313 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.496 ' HA ' ' CZ ' ' A' ' 12' ' ' ARG . . . -60.85 -47.12 87.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.635 ' CG1' HG12 ' B' ' 10' ' ' VAL . 3.0 t -70.54 -27.69 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.552 ' O ' HG22 ' A' ' 14' ' ' ILE . 19.1 ttt-85 -67.97 -41.25 82.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.571 1.169 . . . . 0.0 110.367 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ARG . . . . . 0.496 ' CZ ' ' HA ' ' A' ' 9' ' ' ALA . 6.9 ptt-85 -78.09 -26.45 48.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 110.279 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.462 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -77.85 -37.51 48.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.552 HG22 ' O ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.15 -46.8 71.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.241 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.15 -40.98 82.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 28.2 m -65.12 -52.05 57.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.509 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 69.9 mt -60.08 -40.44 89.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.758 ' HA ' HD22 ' B' ' 17' ' ' LEU . 11.8 tt0 -54.33 -54.95 33.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -57.83 -40.72 80.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.572 ' HG3' HD12 ' A' ' 24' ' ' LEU . 1.3 tt0 -65.68 -37.33 86.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 1.142 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.6 m-80 -59.26 -47.05 86.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.7 m-85 -74.88 -22.7 58.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.507 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 10.1 t-80 -75.17 -41.9 57.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.601 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.572 HD12 ' HG3' ' A' ' 20' ' ' GLN . 6.5 mt -80.27 -30.07 38.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.245 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -68.53 -45.03 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 21.8 m120 -79.72 -31.9 41.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.42 1.075 . . . . 0.0 109.273 -179.921 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.509 ' OE1' HD23 ' A' ' 24' ' ' LEU . 1.5 tt0 -68.84 -46.65 68.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 0.972 ' CG2' HG12 ' B' ' 28' ' ' VAL . 1.1 p -67.08 -49.88 69.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.444 1.09 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.494 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.81 -49.29 49.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.1 ttt180 -73.25 -22.95 60.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 110.334 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.917 ' O ' HG23 ' A' ' 35' ' ' VAL . 32.3 tp -65.62 -66.93 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.628 ' HB3' HD21 ' B' ' 31' ' ' LEU . 0.0 OUTLIER -60.62 -38.18 83.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LYS . . . . . 0.465 ' N ' ' HG2' ' A' ' 32' ' ' LYS . 4.8 ttmt -56.95 -63.44 1.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.441 ' O ' HD13 ' A' ' 34' ' ' LEU . 0.3 OUTLIER -54.55 -43.07 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.917 HG23 ' O ' ' A' ' 31' ' ' LEU . 76.8 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.635 HG12 ' CG1' ' A' ' 10' ' ' VAL . 53.5 t . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.613 ' O ' HG22 ' B' ' 14' ' ' ILE . 26.9 ttm180 -69.04 -43.96 73.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 110.268 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 12' ' ' ARG . . . . . 0.449 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 3.7 ptp180 -74.96 -24.7 58.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.428 1.08 . . . . 0.0 110.318 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 13' ' ' LYS . . . . . 0.677 ' O ' HD12 ' B' ' 17' ' ' LEU . 0.0 OUTLIER -78.02 -40.17 39.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.398 1.061 . . . . 0.0 109.313 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.635 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -67.79 -44.62 85.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.318 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 20.3 ttt180 -70.56 -41.17 72.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 16' ' ' SER . . . . . 0.449 ' CB ' ' O ' ' B' ' 12' ' ' ARG . 25.8 m -64.9 -46.53 81.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.05 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 17' ' ' LEU . . . . . 0.758 HD22 ' HA ' ' A' ' 18' ' ' GLN . 8.1 mt -61.44 -40.62 95.12 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.438 1.086 . . . . 0.0 109.361 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -47.04 85.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -59.58 -44.55 93.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.612 ' HG2' HD22 ' B' ' 24' ' ' LEU . 6.0 tt0 -68.58 -28.74 67.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.294 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -64.35 -46.02 85.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.227 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -78.47 -24.81 45.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 111.058 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.64 -44.73 49.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.867 ' O ' HG13 ' B' ' 28' ' ' VAL . 1.5 mp -76.77 -37.46 55.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 25' ' ' GLU . . . . . 0.4 ' O ' HG22 ' B' ' 28' ' ' VAL . 26.9 tt0 -60.31 -46.02 91.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 83.2 m-20 -73.8 -31.6 63.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.67 -56.2 15.26 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 0.972 HG12 ' CG2' ' A' ' 28' ' ' VAL . 3.7 m -57.76 -54.49 30.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.537 ' N ' HG23 ' B' ' 28' ' ' VAL . . . -42.83 -61.68 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 30.5 ttt180 -58.86 -26.14 63.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 110.284 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 0.86 HD12 HG13 ' B' ' 35' ' ' VAL . 0.2 OUTLIER -68.72 -58.29 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.937 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.736 ' HG3' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.72 -28.74 35.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.579 1.174 . . . . 0.0 109.25 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.51 -37.39 36.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.78 -51.19 14.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 0.86 HG13 HD12 ' B' ' 31' ' ' LEU . 17.9 m . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.867 ' N ' HD13 ' A' ' 7' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.17 -42.39 65.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.23 -44.07 60.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.398 1.061 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.633 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -67.15 -39.12 82.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 38.7 ttt85 -66.27 -35.78 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -77.85 -26.22 49.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.3 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.562 ' O ' HD23 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.31 -39.9 31.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 109.261 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.607 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -67.73 -50.21 62.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.439 ' N ' HG23 ' A' ' 14' ' ' ILE . 3.4 ttt180 -61.67 -46.76 88.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 110.256 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.4 m -60.45 -53.54 56.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.814 HD13 ' OD1' ' B' ' 21' ' ' ASN . 1.0 OUTLIER -55.09 -42.6 73.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.279 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -53.97 -45.39 71.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.346 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 50.0 mt-10 -61.36 -47.1 87.44 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.562 1.164 . . . . 0.0 110.28 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.434 ' NE2' ' OD1' ' B' ' 21' ' ' ASN . 3.3 tt0 -64.14 -32.56 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.562 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.3 m-80 -62.24 -49.29 76.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -71.98 -24.27 61.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 111.037 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.2 t-80 -78.41 -40.16 36.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.572 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.478 HD21 HG11 ' B' ' 28' ' ' VAL . 0.6 OUTLIER -79.61 -30.33 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.563 ' HA ' HD22 ' B' ' 24' ' ' LEU . 25.1 tt0 -71.06 -46.96 60.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 69.7 m-20 -72.36 -30.48 64.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.413 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 0.7 OUTLIER -68.62 -58.83 3.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.292 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -54.65 -43.17 64.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.17 -69.21 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.607 1.192 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 18.0 ttt180 -51.97 -24.51 6.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.775 HD23 HD23 ' B' ' 31' ' ' LEU . 7.9 tp -69.35 -56.68 6.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.173 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.74 ' HG3' HD21 ' B' ' 31' ' ' LEU . 9.2 mttm -54.37 -31.92 55.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.374 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.4 ttpt -77.6 -37.15 50.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.6 tt -72.46 -49.78 30.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.726 ' HB ' HG11 ' B' ' 35' ' ' VAL . 34.4 m . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.22 -179.931 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.538 HG11 HG13 ' A' ' 10' ' ' VAL . 68.0 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.811 HH12 HH21 ' B' ' 15' ' ' ARG . 5.7 ttt-85 -66.79 -39.22 87.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 12' ' ' ARG . . . . . 0.414 ' O ' ' HB2' ' B' ' 16' ' ' SER . 16.0 ttt180 -79.33 -34.9 41.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 13' ' ' LYS . . . . . 0.413 ' O ' ' HG ' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -72.04 -36.14 69.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.212 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.754 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.1 OUTLIER -71.62 -47.34 58.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.887 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 15' ' ' ARG . . . . . 0.811 HH21 HH12 ' B' ' 11' ' ' ARG . 0.0 OUTLIER -58.61 -48.69 80.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 16' ' ' SER . . . . . 0.414 ' HB2' ' O ' ' B' ' 12' ' ' ARG . 0.2 OUTLIER -57.62 -47.68 81.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.572 1.17 . . . . 0.0 110.074 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 17' ' ' LEU . . . . . 0.436 HD22 ' CG ' ' A' ' 21' ' ' ASN . 82.2 mt -59.99 -39.06 84.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 0.0 109.422 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 38.5 tt0 -55.06 -56.75 16.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.296 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -56.1 -40.63 73.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.117 . . . . 0.0 110.336 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.712 ' HG3' HD12 ' B' ' 24' ' ' LEU . 31.5 tt0 -65.17 -36.99 85.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.814 ' OD1' HD13 ' A' ' 17' ' ' LEU . 0.6 OUTLIER -60.78 -46.91 88.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 22' ' ' TYR . . . . . 0.443 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 1.1 t80 -73.17 -23.9 60.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.987 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.422 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 10.1 t-80 -75.84 -43.04 47.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.092 . . . . 0.0 109.621 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.712 HD12 ' HG3' ' B' ' 20' ' ' GLN . 1.2 mt -80.52 -31.46 37.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.25 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -67.67 -44.78 77.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 0.0 110.271 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 26' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 84.8 m-20 -78.45 -29.88 47.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.341 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 27' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 5.2 tt0 -70.03 -47.29 62.68 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' A' ' 28' ' ' VAL . 0.4 OUTLIER -66.65 -45.79 87.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.242 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.446 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -52.58 -55.2 23.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 10.8 ttt180 -68.22 -24.67 64.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 0.88 ' O ' HG23 ' B' ' 35' ' ' VAL . 18.6 tp -64.12 -43.89 93.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.748 ' CG ' HD21 ' A' ' 31' ' ' LEU . 3.6 mttm -69.29 -53.54 19.18 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 3.5 tttm -50.43 -57.63 7.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.095 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 15.2 tp -50.41 -38.95 45.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 0.88 HG23 ' O ' ' B' ' 31' ' ' LEU . 92.0 t . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.607 ' HA ' HG12 ' A' ' 10' ' ' VAL . 1.9 tm? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -71.76 -56.5 5.66 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.346 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.32 -39.42 93.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.607 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -68.69 -40.6 81.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.946 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.571 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -68.98 -31.24 69.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.58 1.175 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.2 ttm180 -79.92 -28.14 39.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 110.259 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -79.02 -38.68 35.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.689 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -68.48 -51.95 41.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.464 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -60.98 -48.76 80.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 110.332 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.4 m -60.64 -47.37 86.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.429 1.081 . . . . 0.0 110.01 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.597 HD13 ' CG ' ' B' ' 21' ' ' ASN . 0.1 OUTLIER -58.53 -37.17 75.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.449 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 42.8 tt0 -59.34 -55.4 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 110.303 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 55.3 mt-10 -55.74 -45.63 77.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.324 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.677 ' CD ' HD21 ' B' ' 21' ' ' ASN . 1.5 tt0 -61.25 -40.7 95.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.513 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -56.21 -49.96 72.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -71.48 -22.13 61.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.503 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.3 OUTLIER -75.51 -41.43 55.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.608 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.408 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 7.2 mt -80.4 -29.93 37.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 -69.29 -45.31 69.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 86.7 m-20 -78.83 -30.64 45.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 6.6 tp10 -70.42 -46.01 64.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 0.814 ' HB ' HG12 ' B' ' 28' ' ' VAL . 2.3 p -67.49 -50.84 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.503 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -52.74 -59.74 4.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 ttt180 -61.68 -26.81 68.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.3 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.785 ' O ' HG22 ' A' ' 35' ' ' VAL . 19.6 tp -64.66 -71.48 0.18 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.946 ' HB3' HD21 ' B' ' 31' ' ' LEU . 0.0 OUTLIER -50.65 -23.87 2.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -77.57 -34.56 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 31' ' ' LEU . 0.3 OUTLIER -80.15 -56.99 3.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.785 HG22 ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.492 HG11 HG13 ' A' ' 10' ' ' VAL . 25.1 t . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.451 ' O ' HG22 ' B' ' 14' ' ' ILE . 6.6 ttt-85 -68.41 -36.17 78.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 2.5 tmt_? -81.12 -31.45 34.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 10.4 tttt -76.84 -34.26 57.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.264 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.69 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.1 OUTLIER -72.93 -51.51 26.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 15' ' ' ARG . . . . . 0.453 ' N ' HG23 ' B' ' 14' ' ' ILE . 2.2 ttt-85 -58.96 -51.66 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 4.8 m -57.74 -49.65 75.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 17' ' ' LEU . . . . . 0.513 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -57.54 -40.2 78.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 18' ' ' GLN . . . . . 0.406 ' HA ' ' CD1' ' A' ' 17' ' ' LEU . 2.4 tt0 -54.36 -48.74 71.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -61.03 -40.11 92.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.44 1.087 . . . . 0.0 110.325 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.818 ' HG3' HD13 ' B' ' 24' ' ' LEU . 2.6 tt0 -70.62 -29.88 66.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.677 HD21 ' CD ' ' A' ' 20' ' ' GLN . 3.0 m120 -63.94 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -76.01 -26.05 56.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.998 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 9.6 t-80 -75.31 -40.32 58.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.577 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.818 HD13 ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -78.18 -37.87 44.74 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 26.5 tt0 -61.27 -44.37 97.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.18 -31.64 62.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.239 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 27' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' B' ' 30' ' ' ARG . 1.9 tp10 -62.02 -55.52 28.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 0.814 HG12 ' HB ' ' A' ' 28' ' ' VAL . 3.2 m -60.18 -52.94 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.915 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.509 ' N ' ' CG2' ' B' ' 28' ' ' VAL . . . -47.83 -59.6 3.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' B' ' 27' ' ' GLU . 4.0 ptp180 -58.73 -25.4 62.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 0.946 HD21 ' HB3' ' A' ' 32' ' ' LYS . 5.2 tp -70.88 -48.73 52.22 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.513 ' HA ' ' CG2' ' B' ' 35' ' ' VAL . 0.1 OUTLIER -61.85 -28.72 69.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.222 -179.921 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 9.3 ttpt -79.31 -44.36 21.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.339 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.42 ' HB2' ' O ' ' B' ' 30' ' ' ARG . 0.1 OUTLIER -68.32 -53.33 24.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 109.313 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 0.848 HG13 ' O ' ' B' ' 31' ' ' LEU . 18.1 m . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.36 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.559 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 mm-40 -71.43 -40.64 70.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.419 ' HA ' ' NH1' ' A' ' 12' ' ' ARG . . . -70.88 -44.4 66.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.66 HG12 HG12 ' B' ' 10' ' ' VAL . 1.8 t -73.63 -24.15 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.559 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.9 ttp180 -73.65 -39.23 64.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.315 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ARG . . . . . 0.456 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 4.1 ptp85 -79.32 -27.27 42.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.26 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.456 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -79.24 -36.83 39.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.674 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -70.36 -49.65 52.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.42 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.8 tpp85 -65.17 -45.33 85.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 54.6 m -62.0 -51.24 68.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.956 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.633 HD13 ' OD1' ' B' ' 21' ' ' ASN . 0.1 OUTLIER -59.72 -41.33 90.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.13 -48.66 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 110.298 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -59.54 -46.8 87.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.416 ' OE1' ' OD1' ' B' ' 21' ' ' ASN . 2.7 tt0 -62.8 -37.16 85.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 110.247 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.712 HD22 ' HB3' ' B' ' 20' ' ' GLN . 3.3 m120 -57.74 -50.42 73.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -67.77 -27.32 66.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.505 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 23.6 m170 -79.43 -32.43 42.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 109.604 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.521 HD23 ' HB2' ' B' ' 24' ' ' LEU . 1.2 tp -80.61 -28.73 36.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.923 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -75.49 -41.73 54.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.481 ' O ' ' CG ' ' A' ' 30' ' ' ARG . 88.8 m-20 -79.96 -28.19 39.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.241 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.715 ' HG2' HG21 ' B' ' 28' ' ' VAL . 21.1 tt0 -71.73 -48.72 45.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 110.274 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 0.872 ' HA ' HG23 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -68.25 -44.37 84.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.433 1.083 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.415 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -62.04 -57.88 9.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.481 ' CG ' ' O ' ' A' ' 26' ' ' ASN . 0.1 OUTLIER -62.0 -23.84 66.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.276 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.728 ' O ' HG13 ' A' ' 35' ' ' VAL . 7.5 tp -72.1 -49.62 34.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.75 ' HG2' HD21 ' B' ' 31' ' ' LEU . 11.6 mttm -58.63 -37.83 76.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.81 -46.07 55.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.358 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.64 -50.77 68.03 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.44 1.088 . . . . 0.0 109.266 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.728 HG13 ' O ' ' A' ' 31' ' ' LEU . 16.0 m . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.66 HG12 HG12 ' A' ' 10' ' ' VAL . 20.1 t . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.453 ' O ' HG22 ' B' ' 14' ' ' ILE . 0.2 OUTLIER -71.62 -32.3 67.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -80.39 -37.11 32.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -71.6 -37.91 70.92 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.672 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.1 OUTLIER -68.9 -49.54 62.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 15' ' ' ARG . . . . . 0.411 ' N ' ' CG2' ' B' ' 14' ' ' ILE . 9.2 ttt180 -62.13 -47.1 86.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.422 1.076 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 9.0 t -59.3 -51.54 69.53 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 110.003 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 17' ' ' LEU . . . . . 0.409 HD22 ' CG ' ' A' ' 21' ' ' ASN . 66.0 mt -55.36 -39.43 70.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 18' ' ' GLN . . . . . 0.437 ' HA ' HD12 ' A' ' 17' ' ' LEU . 10.9 tt0 -58.98 -46.62 87.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -59.1 -44.99 92.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.437 1.086 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.712 ' HB3' HD22 ' A' ' 21' ' ' ASN . 14.6 tt0 -67.46 -31.43 71.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.225 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.633 ' OD1' HD13 ' A' ' 17' ' ' LEU . 0.6 OUTLIER -63.02 -44.48 95.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.914 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 16.5 t80 -78.73 -23.71 45.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 111.023 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.447 ' HA ' ' ND2' ' B' ' 26' ' ' ASN . 50.8 t-80 -75.04 -44.5 47.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.658 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.671 HD22 ' HG2' ' B' ' 20' ' ' GLN . 0.4 OUTLIER -80.1 -27.98 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 25' ' ' GLU . . . . . 0.475 ' O ' ' CB ' ' B' ' 29' ' ' ALA . 26.4 tt0 -70.09 -45.79 66.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 26' ' ' ASN . . . . . 0.447 ' ND2' ' HA ' ' B' ' 23' ' ' HIS . 1.0 OUTLIER -75.33 -38.74 60.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 27' ' ' GLU . . . . . 0.412 ' N ' ' CG ' ' B' ' 26' ' ' ASN . 9.3 tt0 -65.44 -63.16 1.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 0.872 HG23 ' HA ' ' A' ' 28' ' ' VAL . 0.9 OUTLIER -52.54 -50.66 39.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.52 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -54.67 -64.89 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 61.6 ttt-85 -51.78 -24.21 5.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 1.049 HD12 HG13 ' B' ' 35' ' ' VAL . 0.5 OUTLIER -72.96 -61.5 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.323 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.556 ' HG3' HD21 ' A' ' 31' ' ' LEU . 3.1 mttm -47.68 -29.86 3.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.2 ttpp -80.41 -37.43 32.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.567 ' C ' HD13 ' B' ' 34' ' ' LEU . 1.7 tm? -73.76 -53.39 10.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 1.049 HG13 HD12 ' B' ' 31' ' ' LEU . 32.6 m . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.289 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.566 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -70.18 -45.48 66.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.336 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.31 -46.26 74.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.419 ' CG1' HG13 ' B' ' 10' ' ' VAL . 2.5 t -69.74 -27.05 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.566 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 5.3 ttt180 -73.46 -37.46 65.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.0 ttt180 -79.14 -28.48 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 110.325 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.432 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.06 -39.53 33.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.734 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -66.94 -49.48 73.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.419 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.4 ttp180 -63.28 -46.73 85.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 81.1 p -59.87 -50.82 72.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.507 HD22 ' CG ' ' B' ' 21' ' ' ASN . 13.6 mt -56.62 -36.5 69.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.422 1.076 . . . . 0.0 109.249 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.557 ' HA ' HD12 ' B' ' 17' ' ' LEU . 1.1 tt0 -59.91 -49.26 78.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.352 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -57.3 -48.75 78.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.657 ' CD ' HD21 ' B' ' 21' ' ' ASN . 2.3 tt0 -60.3 -39.38 86.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 110.239 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.642 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -55.83 -50.14 71.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.94 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -70.89 -23.11 62.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 110.985 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.425 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.5 OUTLIER -75.29 -41.6 56.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.559 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.438 ' CD1' ' CG ' ' A' ' 20' ' ' GLN . 6.2 mt -80.71 -30.9 36.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.8 tt0 -66.51 -48.2 70.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.234 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 60.2 m-20 -75.16 -34.21 61.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.233 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.479 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 19.3 tt0 -65.21 -57.61 8.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 0.832 HG22 HD22 ' B' ' 31' ' ' LEU . 0.3 OUTLIER -57.25 -43.76 82.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.442 1.089 . . . . 0.0 109.26 -179.923 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.411 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.93 -68.04 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.515 ' HG3' ' N ' ' A' ' 31' ' ' LEU . 2.9 ppt_? -52.91 -22.99 6.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 110.288 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.76 HD12 HG13 ' A' ' 35' ' ' VAL . 2.5 tp -72.32 -56.56 5.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.709 ' HG3' HD21 ' B' ' 31' ' ' LEU . 1.8 mttm -52.1 -32.98 37.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -79.02 -31.85 44.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.505 HD22 ' NH1' ' A' ' 30' ' ' ARG . 3.6 tp -77.23 -49.37 15.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.76 HG13 HD12 ' A' ' 31' ' ' LEU . 35.4 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.419 HG13 ' CG1' ' A' ' 10' ' ' VAL . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.416 ' HA ' HG22 ' B' ' 14' ' ' ILE . 9.2 ttt85 -66.73 -32.96 74.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.327 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 1.9 ttt-85 -80.18 -30.19 38.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.235 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 13' ' ' LYS . . . . . 0.417 ' O ' HD23 ' B' ' 17' ' ' LEU . 2.5 tttt -77.26 -37.56 52.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.501 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -70.39 -53.71 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.358 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 15' ' ' ARG . . . . . 0.501 ' N ' HG23 ' B' ' 14' ' ' ILE . 15.3 ttt180 -58.04 -46.33 85.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 39.4 m -58.01 -51.14 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 110.005 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 17' ' ' LEU . . . . . 0.642 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -59.63 -39.33 83.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.24 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.9 -48.18 73.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.652 1.22 . . . . 0.0 110.298 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 20.6 mt-10 -61.53 -42.73 99.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.259 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.74 ' HG3' HD13 ' B' ' 24' ' ' LEU . 25.1 tt0 -66.84 -31.82 72.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.657 HD21 ' CD ' ' A' ' 20' ' ' GLN . 3.0 m120 -63.52 -52.7 60.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -69.98 -24.96 63.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 111.03 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.451 ' O ' ' HB2' ' B' ' 27' ' ' GLU . 47.1 t60 -77.86 -38.09 46.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.674 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.98 ' O ' HG13 ' B' ' 28' ' ' VAL . 6.2 mp -78.61 -30.73 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.268 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 25' ' ' GLU . . . . . 0.407 ' O ' HG22 ' B' ' 28' ' ' VAL . 67.4 tt0 -72.3 -37.33 69.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.318 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -79.89 -28.94 39.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 27' ' ' GLU . . . . . 0.62 ' CD ' HG21 ' A' ' 28' ' ' VAL . 0.8 OUTLIER -70.5 -43.89 68.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 0.98 HG13 ' O ' ' B' ' 24' ' ' LEU . 8.8 m -68.11 -52.98 32.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.537 ' N ' HG23 ' B' ' 28' ' ' VAL . . . -48.94 -50.86 33.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 12.8 ttt-85 -69.77 -30.24 67.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 0.832 HD22 HG22 ' A' ' 28' ' ' VAL . 43.0 tp -58.93 -53.1 62.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.574 ' CG ' HD21 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -62.29 -54.99 32.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttmt -45.58 -52.86 9.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -59.52 -30.78 68.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 0.692 HG11 ' HB ' ' A' ' 35' ' ' VAL . 74.9 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.473 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 54.0 tp . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -71.04 -45.82 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.347 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.405 ' O ' ' HG3' ' A' ' 12' ' ' ARG . . . -64.37 -45.3 88.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.863 HG12 HG12 ' B' ' 10' ' ' VAL . 80.9 t -72.58 -25.06 22.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 2.0 ttt180 -71.33 -40.38 70.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.432 1.083 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ARG . . . . . 0.444 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -78.71 -27.62 45.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.264 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.444 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -78.57 -38.56 39.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.334 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.802 HD11 ' HD2' ' B' ' 13' ' ' LYS . 0.1 OUTLIER -68.78 -48.42 71.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttp180 -63.7 -45.44 89.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.342 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.1 t -58.57 -50.03 75.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 0.0 109.985 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 77.8 mt -57.42 -38.82 74.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.435 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 1.3 tt0 -57.65 -48.89 78.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -58.99 -45.59 90.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.57 ' HG2' HD22 ' A' ' 24' ' ' LEU . 5.4 tt0 -64.83 -32.54 74.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.573 ' ND2' ' CD ' ' B' ' 20' ' ' GLN . 2.3 m-20 -62.22 -47.63 83.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -76.01 -23.42 55.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.47 -45.33 46.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.99 ' O ' HG13 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -79.6 -36.8 37.5 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.46 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 55.4 tt0 -62.3 -45.6 92.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.285 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 -75.74 -33.45 60.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.447 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 3.8 tp10 -63.93 -53.73 45.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 1.079 HG12 ' CG2' ' B' ' 28' ' ' VAL . 3.9 m -60.14 -54.47 34.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.535 ' N ' HG23 ' A' ' 28' ' ' VAL . . . -41.97 -58.62 2.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.332 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.9 ttt85 -64.07 -25.54 68.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.932 ' HG ' HD21 ' B' ' 31' ' ' LEU . 0.9 OUTLIER -73.39 -67.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.554 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.0 OUTLIER -51.46 -25.77 7.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 109.238 -179.93 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.72 -43.62 22.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 tt -71.57 -53.87 12.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.662 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 16.5 m . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.863 HG12 HG12 ' A' ' 10' ' ' VAL . 64.2 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.452 ' O ' HG22 ' B' ' 14' ' ' ILE . 9.3 ttt180 -74.75 -34.25 62.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.558 1.161 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -77.01 -28.86 55.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.261 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 13' ' ' LYS . . . . . 0.802 ' HD2' HD11 ' A' ' 14' ' ' ILE . 2.7 tmtp? -77.13 -40.72 44.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.601 1.188 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.48 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -68.33 -53.45 28.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 15' ' ' ARG . . . . . 0.48 ' N ' HG23 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -57.24 -46.81 82.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 110.337 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 31.5 m -59.22 -54.02 51.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.961 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 17' ' ' LEU . . . . . 0.491 HD13 ' ND2' ' A' ' 21' ' ' ASN . 0.2 OUTLIER -56.41 -40.87 75.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -53.71 -48.65 69.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.338 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 19' ' ' GLU . . . . . 0.4 ' O ' ' HB2' ' B' ' 23' ' ' HIS . 34.6 mt-10 -60.36 -44.65 95.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.573 ' CD ' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -64.76 -34.76 79.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.422 ' OD1' ' CD ' ' A' ' 20' ' ' GLN . 3.6 m-80 -60.5 -48.94 79.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.414 1.071 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -71.92 -24.7 61.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 110.97 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.49 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 0.1 OUTLIER -79.43 -34.82 41.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.604 -179.947 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.403 ' HB3' ' HB3' ' A' ' 24' ' ' LEU . 6.6 mt -80.76 -29.25 36.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.6 1.187 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 16.8 tt0 -73.52 -46.06 49.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 87.8 m-20 -75.09 -32.59 61.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 27' ' ' GLU . . . . . 0.49 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 9.1 tt0 -66.68 -50.69 62.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.417 1.073 . . . . 0.0 110.259 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 1.079 ' CG2' HG12 ' A' ' 28' ' ' VAL . 0.6 OUTLIER -61.55 -46.26 96.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.58 1.175 . . . . 0.0 109.271 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.445 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -49.63 -62.2 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 34.1 ttt180 -63.37 -24.85 68.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 110.266 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 0.932 HD21 ' HG ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -70.97 -29.87 65.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.776 ' HG2' HD21 ' A' ' 31' ' ' LEU . 1.3 mttm -79.68 -56.82 4.02 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.562 1.164 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.8 ttpp -53.06 -57.39 10.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.5 tt -44.55 -36.24 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 0.662 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 43.9 t . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.519 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 7.2 tp . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.227 -0.657 . . . . 0.0 109.227 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -74.95 -43.16 55.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.21 -43.92 85.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.859 HG12 HG12 ' B' ' 10' ' ' VAL . 96.1 t -74.41 -26.4 20.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.519 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -71.34 -35.5 71.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.9 ttt180 -79.56 -34.79 40.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.489 1.118 . . . . 0.0 110.297 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.413 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -74.55 -39.88 62.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.536 HG23 ' N ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -66.39 -55.52 18.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.536 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -57.82 -45.67 85.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.1 t -59.71 -55.79 29.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.564 1.165 . . . . 0.0 110.027 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.465 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 85.1 mt -54.05 -40.97 67.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -55.06 -48.16 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.092 . . . . 0.0 110.243 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -60.61 -40.68 92.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLN . . . . . 0.92 ' HG3' HD13 ' A' ' 24' ' ' LEU . 12.6 tt0 -70.2 -31.59 69.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.355 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.0 m-80 -62.44 -47.92 81.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -78.04 -22.94 48.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 110.947 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.48 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 12.6 t-160 -76.61 -41.8 44.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.561 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.92 HD13 ' HG3' ' A' ' 20' ' ' GLN . 6.5 mp -79.55 -30.1 41.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 55.0 tt0 -69.82 -43.72 71.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.233 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -80.56 -26.05 38.19 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.39 1.056 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.48 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 31.0 tt0 -75.57 -40.29 56.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' VAL . . . . . 0.923 HG23 HG23 ' B' ' 28' ' ' VAL . 1.4 p -75.18 -47.52 35.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . 0.456 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.8 -49.3 77.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.322 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' A' ' 27' ' ' GLU . 29.0 ptt180 -63.56 -35.4 80.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.601 1.188 . . . . 0.0 110.3 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.678 HD21 ' HB3' ' B' ' 32' ' ' LYS . 0.2 OUTLIER -59.92 -65.09 0.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.587 ' HE2' HD21 ' B' ' 31' ' ' LEU . 0.6 OUTLIER -48.85 -36.52 17.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 5.3 tttt -65.34 -66.73 0.51 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.29 -50.99 20.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' VAL . . . . . 0.606 HG21 ' CB ' ' B' ' 35' ' ' VAL . 2.4 t . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 10' ' ' VAL . . . . . 0.859 HG12 HG12 ' A' ' 10' ' ' VAL . 55.3 t . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.659 ' O ' HG22 ' B' ' 14' ' ' ILE . 19.7 ttt85 -68.15 -53.55 24.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.257 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -65.39 -23.64 67.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.83 -43.9 28.98 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 14' ' ' ILE . . . . . 0.659 HG22 ' O ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -68.05 -44.55 84.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -40.11 88.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 110.24 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 26.3 t -67.32 -50.98 57.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 17' ' ' LEU . . . . . . . . . . . . . 82.3 mt -57.1 -36.1 70.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -62.39 -52.43 63.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 56.2 mt-10 -56.42 -41.13 75.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.834 ' HG3' HD13 ' B' ' 24' ' ' LEU . 15.9 tt0 -68.3 -36.04 78.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.452 1.095 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -59.05 -44.22 91.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 22' ' ' TYR . . . . . 0.424 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.6 OUTLIER -78.33 -24.06 46.75 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 110.955 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.29 -45.14 41.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.568 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 24' ' ' LEU . . . . . 0.834 HD13 ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -79.06 -26.79 43.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.113 . . . . 0.0 109.264 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 25' ' ' GLU . . . . . 0.424 ' CB ' ' O ' ' B' ' 21' ' ' ASN . 35.6 tt0 -68.61 -45.77 71.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 26' ' ' ASN . . . . . 0.424 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 81.4 m-20 -76.56 -32.86 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -67.93 -49.74 60.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.507 1.13 . . . . 0.0 110.306 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 28' ' ' VAL . . . . . 0.923 HG23 HG23 ' A' ' 28' ' ' VAL . 2.0 p -61.76 -50.11 81.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 29' ' ' ALA . . . . . 0.485 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -48.77 -54.63 14.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 9.3 ttt85 -65.81 -24.8 66.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 31' ' ' LEU . . . . . 0.65 HD22 HG22 ' A' ' 28' ' ' VAL . 17.3 tp -69.27 -66.47 0.58 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 32' ' ' LYS . . . . . 0.705 ' CE ' HG22 ' B' ' 28' ' ' VAL . 0.5 OUTLIER -51.27 -27.01 8.21 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.405 1.066 . . . . 0.0 109.282 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 6.4 ttmt -78.28 -43.78 27.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.8 tt -67.87 -53.21 28.45 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 35' ' ' VAL . . . . . 0.606 ' CB ' HG21 ' A' ' 35' ' ' VAL . 24.1 m . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.381 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.585 ' H2 ' ' CA ' ' B' ' 6' ' ' SER . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . 56.86 168.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 0.739 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.498 ' O ' ' CB ' ' A' ' 4' ' ' SER . . . 144.33 -100.8 0.24 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.514 1.134 . . . . 0.0 111.021 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 3' ' ' GLY . 0.3 OUTLIER 85.8 73.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 0.787 . . . . 0.0 109.988 179.952 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.09 108.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 110.01 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.441 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER 63.11 14.46 7.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.974 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.581 HD11 ' CB ' ' B' ' 5' ' ' SER . 6.7 tp -45.68 -30.12 1.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.401 ' CG ' ' N ' ' A' ' 9' ' ' ALA . 8.4 pt-20 -75.28 -40.83 58.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.341 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 6' ' ' SER . . . -66.97 -45.84 76.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.565 HG13 HG11 ' B' ' 10' ' ' VAL . 0.4 OUTLIER -71.52 -39.19 70.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.548 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.1 ttt-85 -61.84 -32.87 73.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.4 ttt85 -80.3 -32.98 37.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.297 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.495 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -72.52 -33.55 66.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.596 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -76.0 -47.82 30.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.66 -41.17 98.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.4 m -67.74 -56.21 10.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.029 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.479 HD22 ' CG ' ' B' ' 21' ' ' ASN . 81.8 mt -53.62 -38.25 63.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.331 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -60.4 -50.91 71.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -58.95 -39.81 82.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.42 1.075 . . . . 0.0 110.351 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.41 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 7.4 tt0 -69.27 -32.5 71.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.6 OUTLIER -64.01 -47.17 81.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -75.8 -24.34 55.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 111.0 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 m-70 -75.32 -44.04 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.613 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.515 ' O ' HD22 ' B' ' 24' ' ' LEU . 3.1 mp -79.34 -28.33 42.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.0 tt0 -68.9 -46.91 67.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 72.5 m-20 -76.44 -31.38 57.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -69.06 -59.33 3.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' B' ' 28' ' ' VAL . 0.4 OUTLIER -56.11 -52.43 50.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.542 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -46.78 -64.33 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.9 ttt85 -55.88 -24.1 35.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.239 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.624 ' O ' HG22 ' A' ' 35' ' ' VAL . 3.0 tp -69.98 -60.88 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.564 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.4 OUTLIER -49.69 -33.15 14.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.38 -30.37 42.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 31' ' ' LEU . 4.2 tt -79.5 -51.13 9.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.771 ' HB ' HG11 ' B' ' 35' ' ' VAL . 31.2 m -55.89 -58.25 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.563 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 31.38 39.36 0.04 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.467 1.105 . . . . 0.0 110.967 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' VAL . 2.5 pp20? -71.21 -168.53 0.31 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 0.766 . . . . 0.0 110.309 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 5.2 tpt180 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 110.311 179.991 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.33 58.36 0.97 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 0.738 . . . . 0.0 109.274 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 3' ' ' GLY . . . . . 0.418 ' O ' ' CB ' ' B' ' 4' ' ' SER . . . -174.9 -179.32 45.4 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 111.074 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 4' ' ' SER . . . . . 0.418 ' CB ' ' O ' ' B' ' 3' ' ' GLY . 0.3 OUTLIER 79.35 136.16 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 0.779 . . . . 0.0 109.988 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 5' ' ' SER . . . . . 0.581 ' CB ' HD11 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -145.02 37.21 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 110.021 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 6' ' ' SER . . . . . 0.992 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.0 OUTLIER 54.25 104.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 110.004 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.471 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 8.4 tp -79.5 -40.87 28.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -71.89 -40.31 68.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.309 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 9' ' ' ALA . . . . . 0.992 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -66.71 -47.4 72.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.565 HG11 HG13 ' A' ' 10' ' ' VAL . 76.9 t -72.54 -25.11 22.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.586 ' O ' HG22 ' B' ' 14' ' ' ILE . 5.0 ttm180 -68.2 -42.79 79.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 12' ' ' ARG . . . . . 0.484 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 1.2 ptp180 -78.08 -24.94 47.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 13' ' ' LYS . . . . . 0.488 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.6 OUTLIER -79.46 -36.18 39.21 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.745 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -70.38 -46.14 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 15' ' ' ARG . . . . . 0.437 ' CZ ' ' HB3' ' B' ' 15' ' ' ARG . 1.6 ttp-105 -66.51 -46.39 76.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.337 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 47.0 t -62.69 -53.1 59.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.984 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 17' ' ' LEU . . . . . 0.433 ' CD2' ' OD1' ' A' ' 21' ' ' ASN . 64.7 mt -55.84 -41.39 74.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -55.11 -50.21 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 110.265 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -58.3 -41.88 85.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.303 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.432 ' HG2' ' ND2' ' A' ' 21' ' ' ASN . 1.5 tt0 -69.26 -32.9 72.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.7 m-80 -61.34 -44.53 97.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 22' ' ' TYR . . . . . 0.454 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.1 OUTLIER -79.15 -24.32 43.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.996 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -76.56 -41.43 46.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.628 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.613 HD21 HG11 ' A' ' 28' ' ' VAL . 0.6 OUTLIER -79.74 -30.74 40.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -68.31 -42.87 78.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 26' ' ' ASN . . . . . 0.454 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 64.8 m-20 -79.34 -29.25 42.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -69.33 -46.55 66.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -69.89 -45.39 77.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.44 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -57.78 -55.7 31.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -26.27 68.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.251 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 0.925 ' O ' HG23 ' B' ' 35' ' ' VAL . 13.5 tp -63.3 -49.55 73.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.516 ' HG2' HD21 ' A' ' 31' ' ' LEU . 1.7 mttm -63.47 -51.63 64.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttpt -53.19 -42.11 65.95 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.2 tp -68.16 -37.15 80.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 0.925 HG23 ' O ' ' B' ' 31' ' ' LEU . 60.5 t -80.03 -81.91 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.475 ' N ' ' O ' ' B' ' 32' ' ' LYS . . . 41.87 43.67 4.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.487 1.117 . . . . 0.0 111.017 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 37' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.99 -166.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 0.775 . . . . 0.0 110.346 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 1.1 ttt-85 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.258 179.958 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -152.57 -75.87 0.13 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 0.777 . . . . 0.0 109.31 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 169.01 -65.25 0.18 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 73.23 81.02 0.13 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 109.953 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.418 ' C ' ' OG ' ' A' ' 6' ' ' SER . 3.9 m 74.94 122.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 110.002 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.418 ' OG ' ' C ' ' A' ' 5' ' ' SER . 0.0 OUTLIER 172.16 110.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.965 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.621 ' CD2' HD12 ' B' ' 7' ' ' LEU . 0.2 OUTLIER -70.51 -28.63 65.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -72.44 -48.13 43.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.353 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.9 -46.1 75.94 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.406 1.066 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.531 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -65.47 -39.74 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.543 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 3.0 ttt180 -62.98 -37.2 86.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 tmt_? -78.21 -25.39 46.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.239 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.842 ' HD3' HD11 ' B' ' 14' ' ' ILE . 3.1 tttt -79.31 -37.73 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.749 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -69.87 -46.98 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.9 ttp85 -64.5 -46.53 82.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 1.109 . . . . 0.0 110.313 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.2 m -60.6 -49.56 77.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 109.923 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.404 ' HB3' ' HB3' ' B' ' 17' ' ' LEU . 63.9 mt -57.18 -38.97 74.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.517 ' HA ' HD12 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -56.8 -59.83 4.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 0.0 110.355 179.918 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -50.39 -44.23 54.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.82 ' HG3' HD12 ' A' ' 24' ' ' LEU . 1.5 tt0 -61.82 -46.47 89.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.252 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.618 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -49.92 -44.65 50.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -77.33 -22.73 51.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.995 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 7.9 t-80 -74.22 -45.78 45.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.82 HD12 ' HG3' ' A' ' 20' ' ' GLN . 2.1 mt -79.78 -28.78 40.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.264 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 51.2 tt0 -68.85 -44.76 72.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 89.4 m-20 -78.37 -31.47 48.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.125 . . . . 0.0 109.352 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.424 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 1.4 tp10 -69.34 -52.47 26.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.223 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 0.786 HG22 HD22 ' B' ' 31' ' ' LEU . 1.2 p -61.29 -51.04 77.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.231 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.518 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.36 -55.65 12.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.2 ttt-85 -63.67 -25.91 68.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.947 HD21 ' HB3' ' B' ' 32' ' ' LYS . 1.5 tp -72.25 -32.8 67.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.636 ' HG3' HD21 ' B' ' 31' ' ' LEU . 2.8 mttm -75.38 -37.83 60.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -76.16 -32.46 59.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.3 tp -74.64 -45.18 46.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.966 HG11 HG21 ' B' ' 35' ' ' VAL . 34.0 m -68.15 -51.82 44.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.509 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 37.69 29.72 0.05 OUTLIER Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.492 1.12 . . . . 0.0 110.999 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.471 ' HB3' ' CG ' ' B' ' 37' ' ' GLU . 0.8 OUTLIER -61.04 -173.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 0.763 . . . . 0.0 110.287 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 110.363 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -44.32 156.43 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 0.741 . . . . 0.0 109.255 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -93.82 -14.89 51.31 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.503 1.127 . . . . 0.0 110.957 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 4' ' ' SER . . . . . 0.596 ' HB3' HD23 ' A' ' 7' ' ' LEU . 22.0 t -145.44 -73.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 0.729 . . . . 0.0 110.002 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 12.1 p -142.94 -94.66 0.12 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.111 . . . . 0.0 109.964 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 6' ' ' SER . . . . . 0.775 ' O ' HG23 ' B' ' 10' ' ' VAL . 0.6 OUTLIER -96.55 15.47 21.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.017 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.621 HD12 ' CD2' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -39.39 -35.1 0.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.354 179.93 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -72.6 -47.35 48.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 0.0 110.362 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 9' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' B' ' 6' ' ' SER . . . -65.92 -42.1 90.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.775 HG23 ' O ' ' B' ' 6' ' ' SER . 1.8 t -74.25 -28.25 22.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.411 1.069 . . . . 0.0 109.338 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.58 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 0.0 OUTLIER -71.06 -35.76 72.03 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.53 1.144 . . . . 0.0 110.246 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 12' ' ' ARG . . . . . 0.413 ' O ' ' CB ' ' B' ' 16' ' ' SER . 2.6 ttt180 -79.75 -32.1 41.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.325 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 1.8 tttt -76.63 -38.27 54.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.379 1.05 . . . . 0.0 109.336 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.842 HD11 ' HD3' ' A' ' 13' ' ' LYS . 0.1 OUTLIER -69.08 -54.18 21.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 15' ' ' ARG . . . . . 0.5 ' N ' HG23 ' B' ' 14' ' ' ILE . 6.1 ptt180 -59.7 -42.33 92.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.237 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 16' ' ' SER . . . . . 0.477 ' N ' ' CG ' ' B' ' 15' ' ' ARG . 20.4 m -62.34 -56.1 21.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.002 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 17' ' ' LEU . . . . . 0.618 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -56.63 -39.03 72.94 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -55.05 -48.89 72.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 51.3 mt-10 -59.23 -43.24 92.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.27 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.839 ' HG3' HD13 ' B' ' 24' ' ' LEU . 1.4 tt0 -67.67 -33.01 74.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 110.362 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.547 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.8 m-80 -61.17 -46.98 88.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -76.46 -23.82 53.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -76.76 -41.21 45.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.17 . . . . 0.0 109.64 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.839 HD13 ' HG3' ' B' ' 20' ' ' GLN . 10.0 mp -81.02 -26.71 36.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.155 . . . . 0.0 109.375 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 25' ' ' GLU . . . . . 0.614 ' HA ' HD22 ' A' ' 24' ' ' LEU . 37.7 tt0 -74.02 -41.25 62.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 26' ' ' ASN . . . . . 0.466 ' O ' ' HB2' ' B' ' 30' ' ' ARG . 76.2 m-20 -79.23 -33.89 43.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.73 -44.64 77.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 0.614 HG23 HG23 ' A' ' 28' ' ' VAL . 3.4 p -67.46 -49.78 68.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.468 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -53.0 -52.33 58.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 30' ' ' ARG . . . . . 0.466 ' HB2' ' O ' ' B' ' 26' ' ' ASN . 3.7 ttt180 -67.55 -24.04 65.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 0.786 HD22 HG22 ' A' ' 28' ' ' VAL . 13.4 tp -70.86 -64.09 0.97 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.947 ' HB3' HD21 ' A' ' 31' ' ' LEU . 1.1 ptpm? -50.68 -35.31 30.38 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.14 -64.13 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -49.22 -53.79 19.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 0.966 HG21 HG11 ' A' ' 35' ' ' VAL . 6.5 m -57.88 -54.41 32.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.561 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 35.56 33.78 0.05 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.442 1.089 . . . . 0.0 111.02 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 37' ' ' GLU . . . . . 0.471 ' CG ' ' HB3' ' A' ' 37' ' ' GLU . 1.9 mm-40 -71.08 -163.3 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.419 0.717 . . . . 0.0 110.271 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.228 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.026 -0.829 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -178.71 -177.61 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 0.787 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 172.24 125.34 0.82 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.511 1.132 . . . . 0.0 110.967 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 172.81 143.5 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 0.774 . . . . 0.0 109.968 179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.714 ' O ' HG23 ' A' ' 10' ' ' VAL . 69.3 p -53.49 -100.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.58 1.175 . . . . 0.0 110.055 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.908 ' HB2' ' HB3' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 66.56 121.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.039 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.463 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 21.1 tp -79.23 -35.1 42.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.57 1.169 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -74.28 -42.93 58.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.908 ' HB3' ' HB2' ' A' ' 6' ' ' SER . . . -66.61 -44.93 80.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.274 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.714 HG23 ' O ' ' A' ' 5' ' ' SER . 53.8 t -72.25 -27.34 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.463 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -69.88 -38.65 76.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.284 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.423 ' O ' ' CB ' ' A' ' 16' ' ' SER . 3.0 tmt_? -79.5 -28.95 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.585 ' O ' HD12 ' A' ' 17' ' ' LEU . 0.0 OUTLIER -77.62 -38.08 48.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.233 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.538 ' CG1' ' HB3' ' B' ' 13' ' ' LYS . 0.0 OUTLIER -68.17 -51.84 44.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.235 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.472 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -63.16 -43.82 97.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.28 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 45.9 t -64.02 -43.81 94.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 110.046 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.625 HD22 ' HA ' ' B' ' 18' ' ' GLN . 16.6 mt -63.96 -40.66 96.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.47 -50.3 72.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.28 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.407 ' O ' ' CG ' ' A' ' 23' ' ' HIS . 18.8 mt-10 -59.92 -41.29 91.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 110.335 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.886 ' HG3' HD12 ' A' ' 24' ' ' LEU . 2.3 tt0 -68.72 -31.3 70.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 110.302 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 2.6 m-80 -63.39 -46.86 84.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' TYR . . . . . 0.402 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 16.2 m-85 -76.46 -23.71 53.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.163 . . . . 0.0 110.958 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.407 ' CG ' ' O ' ' A' ' 19' ' ' GLU . 49.1 m170 -78.55 -40.62 34.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.399 1.062 . . . . 0.0 109.577 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.886 HD12 ' HG3' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -80.84 -26.73 36.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.488 ' HA ' HD22 ' B' ' 24' ' ' LEU . 64.5 tt0 -74.6 -43.49 55.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.402 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 73.4 m-20 -77.07 -31.29 55.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 25.8 tt0 -70.92 -50.44 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 0.642 HG23 HG23 ' B' ' 28' ' ' VAL . 3.1 p -61.17 -50.76 79.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.574 1.171 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -51.97 -53.02 46.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.268 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.0 ttt85 -64.09 -26.67 68.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.737 ' O ' HG13 ' A' ' 35' ' ' VAL . 2.1 tp -71.25 -62.86 1.25 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.365 1.041 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.731 ' HB3' HD21 ' B' ' 31' ' ' LEU . 1.4 ptpm? -52.95 -25.97 13.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.207 -179.896 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.28 -45.92 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.54 -51.69 47.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.737 HG13 ' O ' ' A' ' 31' ' ' LEU . 11.6 m -47.26 -53.45 3.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.538 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 70.26 -55.86 0.86 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.53 1.144 . . . . 0.0 111.022 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -55.94 -168.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 0.722 . . . . 0.0 110.341 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.844 ' HD3' HD12 ' B' ' 34' ' ' LEU . 4.5 tpt180 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.927 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 63.49 170.93 0.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 0.753 . . . . 0.0 109.331 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -146.58 -171.83 16.29 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.113 . . . . 0.0 110.976 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 54.45 -176.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 110.02 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.17 69.1 1.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 110.034 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 6' ' ' SER . . . . . 0.515 ' HB3' HG23 ' B' ' 10' ' ' VAL . 0.6 OUTLIER 62.06 15.08 7.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.002 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.575 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 7.9 tt -42.2 -35.69 1.01 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 109.349 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 -72.06 -42.75 65.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.608 1.192 . . . . 0.0 110.351 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 9' ' ' ALA . . . . . 0.478 ' N ' ' O ' ' B' ' 6' ' ' SER . . . -70.04 -45.82 66.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.585 HG12 HG12 ' A' ' 10' ' ' VAL . 21.9 t -70.78 -24.95 25.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.627 ' O ' HG22 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -73.07 -41.71 63.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.457 1.098 . . . . 0.0 110.315 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 21.5 ptt180 -76.46 -25.37 54.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 13' ' ' LYS . . . . . 0.538 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -77.21 -37.67 52.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.732 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.1 OUTLIER -70.52 -43.33 77.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.569 1.168 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -42.4 71.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.318 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 27.5 t -66.62 -54.5 22.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.02 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 17' ' ' LEU . . . . . 0.409 ' HG ' ' O ' ' B' ' 13' ' ' LYS . 91.8 mt -56.48 -39.11 72.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 18' ' ' GLN . . . . . 0.625 ' HA ' HD22 ' A' ' 17' ' ' LEU . 1.9 tt0 -57.03 -58.81 6.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 19' ' ' GLU . . . . . 0.418 ' HB3' ' CE1' ' B' ' 23' ' ' HIS . 8.2 mt-10 -53.25 -42.71 66.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.608 ' CG ' HD12 ' B' ' 24' ' ' LEU . 3.4 tt0 -62.9 -40.53 97.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.408 1.067 . . . . 0.0 110.279 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -57.71 -42.51 83.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 22' ' ' TYR . . . . . 0.407 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.2 OUTLIER -77.71 -22.59 50.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.499 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 23.5 m170 -75.77 -42.94 48.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 109.595 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.608 HD12 ' CG ' ' B' ' 20' ' ' GLN . 1.9 mt -80.88 -28.31 36.0 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 tt0 -69.29 -46.0 68.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 26' ' ' ASN . . . . . 0.407 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 76.8 m-20 -79.16 -31.05 43.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.416 1.073 . . . . 0.0 109.314 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 1.2 tt0 -70.39 -49.28 50.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.541 1.15 . . . . 0.0 110.349 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 0.642 HG23 HG23 ' A' ' 28' ' ' VAL . 3.8 p -65.28 -51.16 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -51.57 -47.43 63.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 74.1 ttt-85 -69.49 -27.67 65.4 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 0.731 HD21 ' HB3' ' A' ' 32' ' ' LYS . 0.2 OUTLIER -65.89 -62.64 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.342 179.914 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.467 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -51.98 -40.16 60.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.298 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -61.49 -63.21 1.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.844 HD12 ' HD3' ' A' ' 38' ' ' ARG . 0.9 OUTLIER -50.71 -51.21 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 0.654 HG21 HG11 ' A' ' 35' ' ' VAL . 8.9 t -48.29 -73.79 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.511 ' C ' ' O ' ' B' ' 35' ' ' VAL . . . 28.2 44.63 0.04 OUTLIER Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.512 1.133 . . . . 0.0 111.038 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 37' ' ' GLU . . . . . 0.456 ' N ' ' O ' ' B' ' 35' ' ' VAL . 0.9 OUTLIER -113.62 -170.24 1.66 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.365 0.685 . . . . 0.0 110.299 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.287 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.75 -67.26 0.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.414 0.714 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -140.09 52.33 0.71 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.504 1.127 . . . . 0.0 111.01 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -145.79 162.77 36.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.421 0.718 . . . . 0.0 110.077 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.482 ' O ' ' CB ' ' A' ' 6' ' ' SER . 45.4 m -144.33 -61.52 0.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.086 . . . . 0.0 109.938 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.746 ' HB3' ' HB3' ' A' ' 9' ' ' ALA . 4.8 t 84.58 138.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 109.925 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.431 ' C ' HD13 ' A' ' 7' ' ' LEU . 3.1 tm? -82.34 -35.41 27.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.118 . . . . 0.0 109.256 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -72.78 -47.5 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.313 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.746 ' HB3' ' HB3' ' A' ' 6' ' ' SER . . . -60.85 -47.12 87.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.635 ' CG1' HG12 ' B' ' 10' ' ' VAL . 3.0 t -70.54 -27.69 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.552 ' O ' HG22 ' A' ' 14' ' ' ILE . 19.1 ttt-85 -67.97 -41.25 82.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.571 1.169 . . . . 0.0 110.367 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.496 ' CZ ' ' HA ' ' A' ' 9' ' ' ALA . 6.9 ptt-85 -78.09 -26.45 48.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 110.279 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.462 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -77.85 -37.51 48.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.552 HG22 ' O ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.15 -46.8 71.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.241 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.15 -40.98 82.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 28.2 m -65.12 -52.05 57.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.509 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 69.9 mt -60.08 -40.44 89.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.758 ' HA ' HD22 ' B' ' 17' ' ' LEU . 11.8 tt0 -54.33 -54.95 33.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -57.83 -40.72 80.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.572 ' HG3' HD12 ' A' ' 24' ' ' LEU . 1.3 tt0 -65.68 -37.33 86.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 1.142 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.6 m-80 -59.26 -47.05 86.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.7 m-85 -74.88 -22.7 58.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.507 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 10.1 t-80 -75.17 -41.9 57.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.601 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.572 HD12 ' HG3' ' A' ' 20' ' ' GLN . 6.5 mt -80.27 -30.07 38.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.245 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -68.53 -45.03 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 21.8 m120 -79.72 -31.9 41.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.42 1.075 . . . . 0.0 109.273 -179.921 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.509 ' OE1' HD23 ' A' ' 24' ' ' LEU . 1.5 tt0 -68.84 -46.65 68.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 0.972 ' CG2' HG12 ' B' ' 28' ' ' VAL . 1.1 p -67.08 -49.88 69.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.444 1.09 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.494 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.81 -49.29 49.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.1 ttt180 -73.25 -22.95 60.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 110.334 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.917 ' O ' HG23 ' A' ' 35' ' ' VAL . 32.3 tp -65.62 -66.93 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.628 ' HB3' HD21 ' B' ' 31' ' ' LEU . 0.0 OUTLIER -60.62 -38.18 83.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.465 ' N ' ' HG2' ' A' ' 32' ' ' LYS . 4.8 ttmt -56.95 -63.44 1.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.441 ' O ' HD13 ' A' ' 34' ' ' LEU . 0.3 OUTLIER -54.55 -43.07 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.917 HG23 ' O ' ' A' ' 31' ' ' LEU . 76.8 t -55.34 -69.04 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.5 ' C ' ' O ' ' A' ' 35' ' ' VAL . . . 28.14 47.17 0.06 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.544 1.152 . . . . 0.0 110.939 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.473 ' CD ' ' N ' ' A' ' 38' ' ' ARG . 0.0 OUTLIER -83.1 -164.83 0.94 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 0.752 . . . . 0.0 110.285 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.473 ' N ' ' CD ' ' A' ' 37' ' ' GLU . 2.4 ttt180 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.254 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 58.63 161.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 0.772 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -173.96 -67.0 0.05 OUTLIER Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.466 1.104 . . . . 0.0 110.989 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 24.2 p 57.04 69.37 0.75 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.461 0.742 . . . . 0.0 110.021 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 3.3 m 67.04 110.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 110.0 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 6' ' ' SER . . . . . 0.82 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.0 OUTLIER -170.35 105.57 0.3 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 110.026 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.529 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.0 OUTLIER -80.05 -34.48 38.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.589 1.181 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.08 -42.84 65.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.405 1.066 . . . . 0.0 110.222 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 9' ' ' ALA . . . . . 0.82 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -69.18 -46.75 66.72 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.359 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.635 HG12 ' CG1' ' A' ' 10' ' ' VAL . 53.5 t -69.59 -26.49 31.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.613 ' O ' HG22 ' B' ' 14' ' ' ILE . 26.9 ttm180 -69.04 -43.96 73.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 110.268 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 12' ' ' ARG . . . . . 0.449 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 3.7 ptp180 -74.96 -24.7 58.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.428 1.08 . . . . 0.0 110.318 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 13' ' ' LYS . . . . . 0.677 ' O ' HD12 ' B' ' 17' ' ' LEU . 0.0 OUTLIER -78.02 -40.17 39.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.398 1.061 . . . . 0.0 109.313 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.635 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -67.79 -44.62 85.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.318 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 20.3 ttt180 -70.56 -41.17 72.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 16' ' ' SER . . . . . 0.449 ' CB ' ' O ' ' B' ' 12' ' ' ARG . 25.8 m -64.9 -46.53 81.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.05 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 17' ' ' LEU . . . . . 0.758 HD22 ' HA ' ' A' ' 18' ' ' GLN . 8.1 mt -61.44 -40.62 95.12 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.438 1.086 . . . . 0.0 109.361 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -47.04 85.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -59.58 -44.55 93.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.612 ' HG2' HD22 ' B' ' 24' ' ' LEU . 6.0 tt0 -68.58 -28.74 67.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.294 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -64.35 -46.02 85.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.227 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -78.47 -24.81 45.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 111.058 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.64 -44.73 49.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.867 ' O ' HG13 ' B' ' 28' ' ' VAL . 1.5 mp -76.77 -37.46 55.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 25' ' ' GLU . . . . . 0.4 ' O ' HG22 ' B' ' 28' ' ' VAL . 26.9 tt0 -60.31 -46.02 91.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 83.2 m-20 -73.8 -31.6 63.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.67 -56.2 15.26 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 0.972 HG12 ' CG2' ' A' ' 28' ' ' VAL . 3.7 m -57.76 -54.49 30.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.537 ' N ' HG23 ' B' ' 28' ' ' VAL . . . -42.83 -61.68 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 30.5 ttt180 -58.86 -26.14 63.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 110.284 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 0.86 HD12 HG13 ' B' ' 35' ' ' VAL . 0.2 OUTLIER -68.72 -58.29 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.937 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.736 ' HG3' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.72 -28.74 35.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.579 1.174 . . . . 0.0 109.25 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.51 -37.39 36.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.78 -51.19 14.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 0.86 HG13 HD12 ' B' ' 31' ' ' LEU . 17.9 m -48.66 -54.66 4.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.568 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 40.73 29.75 0.29 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -127.42 -167.84 1.8 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.482 0.754 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 4.4 ttp85 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.49 1.118 . . . . 0.0 110.34 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 N-CA-C 111.052 -0.819 . . . . 0.0 111.052 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -145.54 83.84 1.67 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.766 . . . . 0.0 109.296 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -134.62 63.2 0.61 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.468 1.105 . . . . 0.0 111.006 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 16.0 p -119.73 144.41 47.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 0.0 109.986 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.436 ' C ' ' OG ' ' A' ' 6' ' ' SER . 5.6 m -111.85 -52.78 2.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.985 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.436 ' OG ' ' C ' ' A' ' 5' ' ' SER . 0.0 OUTLIER 172.44 117.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.01 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.867 ' N ' HD13 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -82.45 -25.68 33.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.3 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.17 -42.39 65.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.23 -44.07 60.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.398 1.061 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.633 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -67.15 -39.12 82.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 38.7 ttt85 -66.27 -35.78 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -77.85 -26.22 49.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.3 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.562 ' O ' HD23 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.31 -39.9 31.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 109.261 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.607 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -67.73 -50.21 62.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.439 ' N ' HG23 ' A' ' 14' ' ' ILE . 3.4 ttt180 -61.67 -46.76 88.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 110.256 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.4 m -60.45 -53.54 56.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.814 HD13 ' OD1' ' B' ' 21' ' ' ASN . 1.0 OUTLIER -55.09 -42.6 73.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.279 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -53.97 -45.39 71.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.346 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 50.0 mt-10 -61.36 -47.1 87.44 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.562 1.164 . . . . 0.0 110.28 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.434 ' NE2' ' OD1' ' B' ' 21' ' ' ASN . 3.3 tt0 -64.14 -32.56 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.562 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.3 m-80 -62.24 -49.29 76.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -71.98 -24.27 61.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 111.037 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.2 t-80 -78.41 -40.16 36.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.572 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.478 HD21 HG11 ' B' ' 28' ' ' VAL . 0.6 OUTLIER -79.61 -30.33 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.563 ' HA ' HD22 ' B' ' 24' ' ' LEU . 25.1 tt0 -71.06 -46.96 60.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 69.7 m-20 -72.36 -30.48 64.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.413 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 0.7 OUTLIER -68.62 -58.83 3.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.292 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -54.65 -43.17 64.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.17 -69.21 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.607 1.192 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 18.0 ttt180 -51.97 -24.51 6.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.775 HD23 HD23 ' B' ' 31' ' ' LEU . 7.9 tp -69.35 -56.68 6.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.173 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.74 ' HG3' HD21 ' B' ' 31' ' ' LEU . 9.2 mttm -54.37 -31.92 55.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.374 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.4 ttpt -77.6 -37.15 50.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.6 tt -72.46 -49.78 30.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.726 ' HB ' HG11 ' B' ' 35' ' ' VAL . 34.4 m -57.43 -55.59 20.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.22 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.563 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 32.8 36.64 0.04 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.483 1.115 . . . . 0.0 110.968 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.482 ' N ' ' O ' ' A' ' 35' ' ' VAL . 2.3 pp20? -78.54 -169.81 1.84 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.584 0.814 . . . . 0.0 110.286 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.473 ' N ' ' OE1' ' A' ' 37' ' ' GLU . 7.3 ttt180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.256 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.08 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.46 -64.76 0.84 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.568 0.805 . . . . 0.0 109.258 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -138.74 -49.28 0.06 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.537 1.148 . . . . 0.0 110.967 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 7.3 p -46.56 172.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 0.754 . . . . 0.0 110.018 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 69.8 m -131.17 -76.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.995 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 6' ' ' SER . . . . . 1.007 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.9 OUTLIER 77.51 114.49 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 110.057 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.474 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.9 OUTLIER -79.44 -38.98 33.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -73.56 -42.98 60.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 1.143 . . . . 0.0 110.254 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 9' ' ' ALA . . . . . 1.007 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -64.44 -45.79 85.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.239 -179.932 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.676 HG23 ' O ' ' B' ' 6' ' ' SER . 68.0 t -74.04 -25.92 20.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.351 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.811 HH12 HH21 ' B' ' 15' ' ' ARG . 5.7 ttt-85 -66.79 -39.22 87.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 12' ' ' ARG . . . . . 0.414 ' O ' ' HB2' ' B' ' 16' ' ' SER . 16.0 ttt180 -79.33 -34.9 41.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 13' ' ' LYS . . . . . 0.413 ' O ' ' HG ' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -72.04 -36.14 69.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.212 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.754 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.1 OUTLIER -71.62 -47.34 58.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.887 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 15' ' ' ARG . . . . . 0.811 HH21 HH12 ' B' ' 11' ' ' ARG . 0.0 OUTLIER -58.61 -48.69 80.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 16' ' ' SER . . . . . 0.414 ' HB2' ' O ' ' B' ' 12' ' ' ARG . 0.2 OUTLIER -57.62 -47.68 81.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.572 1.17 . . . . 0.0 110.074 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 17' ' ' LEU . . . . . 0.436 HD22 ' CG ' ' A' ' 21' ' ' ASN . 82.2 mt -59.99 -39.06 84.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 0.0 109.422 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 38.5 tt0 -55.06 -56.75 16.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.296 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -56.1 -40.63 73.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.117 . . . . 0.0 110.336 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.712 ' HG3' HD12 ' B' ' 24' ' ' LEU . 31.5 tt0 -65.17 -36.99 85.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.814 ' OD1' HD13 ' A' ' 17' ' ' LEU . 0.6 OUTLIER -60.78 -46.91 88.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 22' ' ' TYR . . . . . 0.443 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 1.1 t80 -73.17 -23.9 60.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.987 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.422 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 10.1 t-80 -75.84 -43.04 47.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.092 . . . . 0.0 109.621 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.712 HD12 ' HG3' ' B' ' 20' ' ' GLN . 1.2 mt -80.52 -31.46 37.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.25 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -67.67 -44.78 77.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 0.0 110.271 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 26' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 84.8 m-20 -78.45 -29.88 47.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.341 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 27' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 5.2 tt0 -70.03 -47.29 62.68 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' A' ' 28' ' ' VAL . 0.4 OUTLIER -66.65 -45.79 87.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.242 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.446 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -52.58 -55.2 23.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 10.8 ttt180 -68.22 -24.67 64.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 0.88 ' O ' HG23 ' B' ' 35' ' ' VAL . 18.6 tp -64.12 -43.89 93.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.748 ' CG ' HD21 ' A' ' 31' ' ' LEU . 3.6 mttm -69.29 -53.54 19.18 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 3.5 tttm -50.43 -57.63 7.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.095 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 15.2 tp -50.41 -38.95 45.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 0.88 HG23 ' O ' ' B' ' 31' ' ' LEU . 92.0 t -78.73 -80.76 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.535 ' N ' ' O ' ' B' ' 32' ' ' LYS . . . 38.88 44.58 1.95 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.505 1.128 . . . . 0.0 111.02 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.71 -169.04 0.07 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 0.753 . . . . 0.0 110.326 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 12.0 tpp180 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 0.0 110.234 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.072 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -54.94 175.38 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 0.778 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 125.2 -48.26 0.97 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.554 1.159 . . . . 0.0 111.02 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 72.67 173.46 0.3 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 0.751 . . . . 0.0 109.997 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.451 ' O ' ' CB ' ' A' ' 6' ' ' SER . 18.9 m -89.77 -106.1 0.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.963 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.456 ' O ' ' HB ' ' A' ' 10' ' ' VAL . 0.1 OUTLIER 163.53 114.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.021 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.607 ' HA ' HG12 ' A' ' 10' ' ' VAL . 1.9 tm? -55.06 -29.74 58.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -71.76 -56.5 5.66 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.346 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.32 -39.42 93.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.607 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -68.69 -40.6 81.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.946 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.571 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -68.98 -31.24 69.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.58 1.175 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.2 ttm180 -79.92 -28.14 39.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 110.259 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -79.02 -38.68 35.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.689 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -68.48 -51.95 41.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.464 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -60.98 -48.76 80.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 110.332 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.4 m -60.64 -47.37 86.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.429 1.081 . . . . 0.0 110.01 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.597 HD13 ' CG ' ' B' ' 21' ' ' ASN . 0.1 OUTLIER -58.53 -37.17 75.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 42.8 tt0 -59.34 -55.4 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 110.303 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 55.3 mt-10 -55.74 -45.63 77.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.324 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.677 ' CD ' HD21 ' B' ' 21' ' ' ASN . 1.5 tt0 -61.25 -40.7 95.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.513 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -56.21 -49.96 72.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -71.48 -22.13 61.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.503 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.3 OUTLIER -75.51 -41.43 55.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.608 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.408 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 7.2 mt -80.4 -29.93 37.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 -69.29 -45.31 69.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 86.7 m-20 -78.83 -30.64 45.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 6.6 tp10 -70.42 -46.01 64.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 0.814 ' HB ' HG12 ' B' ' 28' ' ' VAL . 2.3 p -67.49 -50.84 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.503 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -52.74 -59.74 4.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 ttt180 -61.68 -26.81 68.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.3 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.785 ' O ' HG22 ' A' ' 35' ' ' VAL . 19.6 tp -64.66 -71.48 0.18 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.946 ' HB3' HD21 ' B' ' 31' ' ' LEU . 0.0 OUTLIER -50.65 -23.87 2.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -77.57 -34.56 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 31' ' ' LEU . 0.3 OUTLIER -80.15 -56.99 3.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.785 HG22 ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -55.64 -63.21 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . 71.74 -56.84 1.33 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.534 1.146 . . . . 0.0 110.971 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.5 OUTLIER 39.13 -152.87 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 0.767 . . . . 0.0 110.281 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.263 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 1' ' ' GLY . . . . . 0.456 ' O ' ' HB2' ' B' ' 2' ' ' ALA . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' B' ' 1' ' ' GLY . . . 177.81 98.12 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 0.775 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.32 -34.95 0.98 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.454 1.096 . . . . 0.0 111.006 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 64.01 -82.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 0.775 . . . . 0.0 110.03 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 5' ' ' SER . . . . . 0.429 ' O ' HG23 ' B' ' 10' ' ' VAL . 0.4 OUTLIER -162.45 -74.4 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.984 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 6' ' ' SER . . . . . 0.955 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.4 OUTLIER 56.04 110.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.003 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.453 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 3.0 tm? -79.84 -39.11 31.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.13 . . . . 0.0 109.344 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -73.01 -40.72 64.94 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.329 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 9' ' ' ALA . . . . . 0.955 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -66.54 -44.99 80.92 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.375 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.492 HG11 HG13 ' A' ' 10' ' ' VAL . 25.1 t -73.46 -29.0 26.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.359 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.453 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 6.6 ttt-85 -68.41 -36.17 78.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 2.5 tmt_? -81.12 -31.45 34.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 10.4 tttt -76.84 -34.26 57.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.264 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.69 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.1 OUTLIER -72.93 -51.51 26.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 15' ' ' ARG . . . . . 0.453 ' N ' HG23 ' B' ' 14' ' ' ILE . 2.2 ttt-85 -58.96 -51.66 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 4.8 m -57.74 -49.65 75.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 17' ' ' LEU . . . . . 0.513 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -57.54 -40.2 78.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 18' ' ' GLN . . . . . 0.406 ' HA ' ' CD1' ' A' ' 17' ' ' LEU . 2.4 tt0 -54.36 -48.74 71.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -61.03 -40.11 92.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.44 1.087 . . . . 0.0 110.325 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.818 ' HG3' HD13 ' B' ' 24' ' ' LEU . 2.6 tt0 -70.62 -29.88 66.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.677 HD21 ' CD ' ' A' ' 20' ' ' GLN . 3.0 m120 -63.94 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -76.01 -26.05 56.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.998 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 9.6 t-80 -75.31 -40.32 58.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.577 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.818 HD13 ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -78.18 -37.87 44.74 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 26.5 tt0 -61.27 -44.37 97.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.18 -31.64 62.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.239 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 27' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' B' ' 30' ' ' ARG . 1.9 tp10 -62.02 -55.52 28.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 0.814 HG12 ' HB ' ' A' ' 28' ' ' VAL . 3.2 m -60.18 -52.94 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.915 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.509 ' N ' ' CG2' ' B' ' 28' ' ' VAL . . . -47.83 -59.6 3.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' B' ' 27' ' ' GLU . 4.0 ptp180 -58.73 -25.4 62.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 0.946 HD21 ' HB3' ' A' ' 32' ' ' LYS . 5.2 tp -70.88 -48.73 52.22 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.513 ' HA ' ' CG2' ' B' ' 35' ' ' VAL . 0.1 OUTLIER -61.85 -28.72 69.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.222 -179.921 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 9.3 ttpt -79.31 -44.36 21.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.339 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.42 ' HB2' ' O ' ' B' ' 30' ' ' ARG . 0.1 OUTLIER -68.32 -53.33 24.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 109.313 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 0.848 HG13 ' O ' ' B' ' 31' ' ' LEU . 18.1 m -50.4 -56.13 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.36 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.592 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 32.77 37.73 0.05 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.555 1.159 . . . . 0.0 111.04 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 37' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' B' ' 35' ' ' VAL . 0.0 OUTLIER -55.42 -164.91 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 0.759 . . . . 0.0 110.326 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.259 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.5 ' H1 ' ' HD3' ' A' ' 11' ' ' ARG . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -49.45 -64.88 0.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 0.781 . . . . 0.0 109.3 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 138.5 44.36 0.08 OUTLIER Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 22.8 t -63.43 -70.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 0.76 . . . . 0.0 110.039 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -138.18 -50.8 0.58 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 110.001 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 10' ' ' VAL . 0.6 OUTLIER -146.51 16.67 1.3 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.023 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.559 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -42.46 -37.98 1.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.07 . . . . 0.0 109.27 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.459 ' HG2' ' H2 ' ' A' ' 1' ' ' GLY . 8.6 mm-40 -71.43 -40.64 70.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 6' ' ' SER . . . -70.88 -44.4 66.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 6' ' ' SER . 1.8 t -73.63 -24.15 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.559 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.9 ttp180 -73.65 -39.23 64.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.315 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.456 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 4.1 ptp85 -79.32 -27.27 42.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.26 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.456 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -79.24 -36.83 39.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.674 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -70.36 -49.65 52.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.42 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.8 tpp85 -65.17 -45.33 85.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 54.6 m -62.0 -51.24 68.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.956 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.633 HD13 ' OD1' ' B' ' 21' ' ' ASN . 0.1 OUTLIER -59.72 -41.33 90.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.13 -48.66 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 110.298 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -59.54 -46.8 87.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.416 ' OE1' ' OD1' ' B' ' 21' ' ' ASN . 2.7 tt0 -62.8 -37.16 85.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 110.247 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.712 HD22 ' HB3' ' B' ' 20' ' ' GLN . 3.3 m120 -57.74 -50.42 73.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -67.77 -27.32 66.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.505 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 23.6 m170 -79.43 -32.43 42.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 109.604 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.521 HD23 ' HB2' ' B' ' 24' ' ' LEU . 1.2 tp -80.61 -28.73 36.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.923 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -75.49 -41.73 54.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.481 ' O ' ' CG ' ' A' ' 30' ' ' ARG . 88.8 m-20 -79.96 -28.19 39.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.241 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.715 ' HG2' HG21 ' B' ' 28' ' ' VAL . 21.1 tt0 -71.73 -48.72 45.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 110.274 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 0.872 ' HA ' HG23 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -68.25 -44.37 84.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.433 1.083 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.415 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -62.04 -57.88 9.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.481 ' CG ' ' O ' ' A' ' 26' ' ' ASN . 0.1 OUTLIER -62.0 -23.84 66.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.276 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.728 ' O ' HG13 ' A' ' 35' ' ' VAL . 7.5 tp -72.1 -49.62 34.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.75 ' HG2' HD21 ' B' ' 31' ' ' LEU . 11.6 mttm -58.63 -37.83 76.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.81 -46.07 55.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.358 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.64 -50.77 68.03 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.44 1.088 . . . . 0.0 109.266 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.728 HG13 ' O ' ' A' ' 31' ' ' LEU . 16.0 m -62.25 -50.15 81.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.481 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 41.0 29.62 0.31 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.474 1.109 . . . . 0.0 110.957 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.479 ' CG ' ' HB3' ' B' ' 37' ' ' GLU . 2.5 mm-40 -83.1 -17.87 41.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.579 0.811 . . . . 0.0 110.293 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 58.29 90.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 109.37 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . 109.04 33.29 2.82 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.449 1.093 . . . . 0.0 111.026 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -158.17 145.54 18.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 0.752 . . . . 0.0 109.999 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 5' ' ' SER . . . . . 0.428 ' O ' ' O ' ' B' ' 6' ' ' SER . 0.6 OUTLIER -108.92 40.61 1.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 6' ' ' SER . . . . . 0.963 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.3 OUTLIER 55.0 108.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.521 HD13 ' O ' ' B' ' 7' ' ' LEU . 3.2 tm? -79.73 -35.73 38.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.563 1.164 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -74.62 -39.88 61.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 9' ' ' ALA . . . . . 0.963 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -66.93 -44.8 79.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.66 HG12 HG12 ' A' ' 10' ' ' VAL . 20.1 t -74.33 -27.91 22.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.489 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 0.2 OUTLIER -71.62 -32.3 67.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -80.39 -37.11 32.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -71.6 -37.91 70.92 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.672 ' O ' HD13 ' B' ' 14' ' ' ILE . 0.1 OUTLIER -68.9 -49.54 62.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 15' ' ' ARG . . . . . 0.411 ' N ' ' CG2' ' B' ' 14' ' ' ILE . 9.2 ttt180 -62.13 -47.1 86.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.422 1.076 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 9.0 t -59.3 -51.54 69.53 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 110.003 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 17' ' ' LEU . . . . . 0.409 HD22 ' CG ' ' A' ' 21' ' ' ASN . 66.0 mt -55.36 -39.43 70.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 18' ' ' GLN . . . . . 0.437 ' HA ' HD12 ' A' ' 17' ' ' LEU . 10.9 tt0 -58.98 -46.62 87.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -59.1 -44.99 92.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.437 1.086 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.712 ' HB3' HD22 ' A' ' 21' ' ' ASN . 14.6 tt0 -67.46 -31.43 71.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.225 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.633 ' OD1' HD13 ' A' ' 17' ' ' LEU . 0.6 OUTLIER -63.02 -44.48 95.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.914 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 16.5 t80 -78.73 -23.71 45.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 111.023 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.447 ' HA ' ' ND2' ' B' ' 26' ' ' ASN . 50.8 t-80 -75.04 -44.5 47.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.658 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.671 HD22 ' HG2' ' B' ' 20' ' ' GLN . 0.4 OUTLIER -80.1 -27.98 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 25' ' ' GLU . . . . . 0.475 ' O ' ' CB ' ' B' ' 29' ' ' ALA . 26.4 tt0 -70.09 -45.79 66.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 26' ' ' ASN . . . . . 0.447 ' ND2' ' HA ' ' B' ' 23' ' ' HIS . 1.0 OUTLIER -75.33 -38.74 60.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 27' ' ' GLU . . . . . 0.412 ' N ' ' CG ' ' B' ' 26' ' ' ASN . 9.3 tt0 -65.44 -63.16 1.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 0.872 HG23 ' HA ' ' A' ' 28' ' ' VAL . 0.9 OUTLIER -52.54 -50.66 39.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.52 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -54.67 -64.89 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 61.6 ttt-85 -51.78 -24.21 5.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 1.049 HD12 HG13 ' B' ' 35' ' ' VAL . 0.5 OUTLIER -72.96 -61.5 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.323 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.556 ' HG3' HD21 ' A' ' 31' ' ' LEU . 3.1 mttm -47.68 -29.86 3.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.2 ttpp -80.41 -37.43 32.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.567 ' C ' HD13 ' B' ' 34' ' ' LEU . 1.7 tm? -73.76 -53.39 10.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 1.049 HG13 HD12 ' B' ' 31' ' ' LEU . 32.6 m -57.48 -54.76 26.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.289 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.559 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 32.93 37.92 0.06 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.466 1.104 . . . . 0.0 110.939 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 37' ' ' GLU . . . . . 0.479 ' HB3' ' CG ' ' A' ' 37' ' ' GLU . 0.0 OUTLIER -53.36 -178.74 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 0.774 . . . . 0.0 110.248 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 4.1 ttt85 . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.602 1.189 . . . . 0.0 110.258 -179.937 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.532 1.094 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -60.14 95.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 0.8 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.587 ' O ' ' CB ' ' A' ' 4' ' ' SER . . . 166.91 -84.85 0.1 OUTLIER Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.448 1.093 . . . . 0.0 111.043 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.587 ' CB ' ' O ' ' A' ' 3' ' ' GLY . 1.4 t 152.42 -60.95 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 0.735 . . . . 0.0 109.969 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -155.06 -57.49 0.1 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.496 1.122 . . . . 0.0 109.967 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.672 ' O ' HG23 ' A' ' 10' ' ' VAL . 0.6 OUTLIER -152.14 21.38 0.66 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 109.92 -179.951 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.566 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.7 OUTLIER -38.85 -40.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -70.18 -45.48 66.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.336 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.495 ' N ' ' O ' ' A' ' 6' ' ' SER . . . -67.31 -46.26 74.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.672 HG23 ' O ' ' A' ' 6' ' ' SER . 2.5 t -69.74 -27.05 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.566 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 5.3 ttt180 -73.46 -37.46 65.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.0 ttt180 -79.14 -28.48 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 110.325 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.432 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.06 -39.53 33.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.734 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -66.94 -49.48 73.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.419 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.4 ttp180 -63.28 -46.73 85.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 81.1 p -59.87 -50.82 72.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.507 HD22 ' CG ' ' B' ' 21' ' ' ASN . 13.6 mt -56.62 -36.5 69.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.422 1.076 . . . . 0.0 109.249 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.557 ' HA ' HD12 ' B' ' 17' ' ' LEU . 1.1 tt0 -59.91 -49.26 78.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.352 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -57.3 -48.75 78.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.657 ' CD ' HD21 ' B' ' 21' ' ' ASN . 2.3 tt0 -60.3 -39.38 86.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 110.239 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.642 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -55.83 -50.14 71.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.94 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -70.89 -23.11 62.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 110.985 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.425 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.5 OUTLIER -75.29 -41.6 56.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.559 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.438 ' CD1' ' CG ' ' A' ' 20' ' ' GLN . 6.2 mt -80.71 -30.9 36.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.8 tt0 -66.51 -48.2 70.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.234 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 60.2 m-20 -75.16 -34.21 61.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.233 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.479 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 19.3 tt0 -65.21 -57.61 8.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 0.832 HG22 HD22 ' B' ' 31' ' ' LEU . 0.3 OUTLIER -57.25 -43.76 82.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.442 1.089 . . . . 0.0 109.26 -179.923 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.411 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.93 -68.04 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.515 ' HG3' ' N ' ' A' ' 31' ' ' LEU . 2.9 ppt_? -52.91 -22.99 6.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 110.288 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.76 HD12 HG13 ' A' ' 35' ' ' VAL . 2.5 tp -72.32 -56.56 5.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.709 ' HG3' HD21 ' B' ' 31' ' ' LEU . 1.8 mttm -52.1 -32.98 37.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -79.02 -31.85 44.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.505 HD22 ' NH1' ' A' ' 30' ' ' ARG . 3.6 tp -77.23 -49.37 15.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.76 HG13 HD12 ' A' ' 31' ' ' LEU . 35.4 m -54.78 -57.59 6.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.586 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 38.78 27.54 0.06 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.485 ' HG2' ' CB ' ' B' ' 37' ' ' GLU . 0.4 OUTLIER -122.84 -16.2 7.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 0.758 . . . . 0.0 110.261 -179.98 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.493 ' CG ' HD23 ' B' ' 34' ' ' LEU . 15.1 ttp180 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.433 1.083 . . . . 0.0 110.266 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -95.77 168.77 10.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 0.756 . . . . 0.0 109.256 -179.908 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -132.33 106.59 0.66 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.509 1.13 . . . . 0.0 111.027 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 1.8 t -172.27 -175.02 1.33 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 0.789 . . . . 0.0 109.938 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 5' ' ' SER . . . . . 0.408 ' O ' ' CB ' ' B' ' 6' ' ' SER . 3.3 m -100.27 -52.85 3.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.169 . . . . 0.0 110.001 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 6' ' ' SER . . . . . 0.504 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.9 OUTLIER 79.24 117.45 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.041 -179.951 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.561 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 2.2 tm? -62.8 -29.18 70.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -74.65 -46.8 35.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.419 1.074 . . . . 0.0 110.273 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 9' ' ' ALA . . . . . 0.504 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -67.41 -43.58 80.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.419 HG13 ' CG1' ' A' ' 10' ' ' VAL . 0.3 OUTLIER -69.22 -37.27 75.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.344 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.561 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 9.2 ttt85 -66.73 -32.96 74.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.327 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 1.9 ttt-85 -80.18 -30.19 38.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.235 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 13' ' ' LYS . . . . . 0.417 ' O ' HD23 ' B' ' 17' ' ' LEU . 2.5 tttt -77.26 -37.56 52.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.501 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -70.39 -53.71 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.358 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 15' ' ' ARG . . . . . 0.501 ' N ' HG23 ' B' ' 14' ' ' ILE . 15.3 ttt180 -58.04 -46.33 85.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 39.4 m -58.01 -51.14 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 110.005 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 17' ' ' LEU . . . . . 0.642 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -59.63 -39.33 83.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.24 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.9 -48.18 73.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.652 1.22 . . . . 0.0 110.298 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 20.6 mt-10 -61.53 -42.73 99.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.259 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.74 ' HG3' HD13 ' B' ' 24' ' ' LEU . 25.1 tt0 -66.84 -31.82 72.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.657 HD21 ' CD ' ' A' ' 20' ' ' GLN . 3.0 m120 -63.52 -52.7 60.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -69.98 -24.96 63.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 111.03 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.451 ' O ' ' HB2' ' B' ' 27' ' ' GLU . 47.1 t60 -77.86 -38.09 46.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.674 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.98 ' O ' HG13 ' B' ' 28' ' ' VAL . 6.2 mp -78.61 -30.73 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.268 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 25' ' ' GLU . . . . . 0.407 ' O ' HG22 ' B' ' 28' ' ' VAL . 67.4 tt0 -72.3 -37.33 69.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.318 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -79.89 -28.94 39.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 27' ' ' GLU . . . . . 0.62 ' CD ' HG21 ' A' ' 28' ' ' VAL . 0.8 OUTLIER -70.5 -43.89 68.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 0.98 HG13 ' O ' ' B' ' 24' ' ' LEU . 8.8 m -68.11 -52.98 32.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.537 ' N ' HG23 ' B' ' 28' ' ' VAL . . . -48.94 -50.86 33.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 12.8 ttt-85 -69.77 -30.24 67.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 0.832 HD22 HG22 ' A' ' 28' ' ' VAL . 43.0 tp -58.93 -53.1 62.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.574 ' CG ' HD21 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -62.29 -54.99 32.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttmt -45.58 -52.86 9.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.493 HD23 ' CG ' ' A' ' 38' ' ' ARG . 0.7 OUTLIER -59.52 -30.78 68.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 0.692 HG11 ' HB ' ' A' ' 35' ' ' VAL . 74.9 t -88.51 -92.04 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.443 ' N ' HG12 ' B' ' 35' ' ' VAL . . . 85.4 -31.48 3.82 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.438 1.086 . . . . 0.0 111.011 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 37' ' ' GLU . . . . . 0.485 ' CB ' ' HG2' ' A' ' 37' ' ' GLU . 12.1 mm-40 -60.02 -175.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 0.729 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 110.269 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.034 -0.826 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -53.76 -65.91 0.48 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.497 0.763 . . . . 0.0 109.306 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -165.66 -41.89 0.02 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.564 1.165 . . . . 0.0 111.022 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -120.12 160.42 22.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 0.782 . . . . 0.0 110.033 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.566 ' O ' HG23 ' A' ' 10' ' ' VAL . 46.1 m -45.53 -58.56 3.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 0.0 110.0 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.917 ' HB2' ' HB3' ' A' ' 9' ' ' ALA . 1.6 m 79.06 131.07 0.05 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.135 . . . . 0.0 109.952 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.473 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 54.0 tp -79.56 -39.43 31.84 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -71.04 -45.82 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.347 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.917 ' HB3' ' HB2' ' A' ' 6' ' ' SER . . . -64.37 -45.3 88.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.863 HG12 HG12 ' B' ' 10' ' ' VAL . 80.9 t -72.58 -25.06 22.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 2.0 ttt180 -71.33 -40.38 70.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.432 1.083 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.444 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -78.71 -27.62 45.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.264 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.444 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -78.57 -38.56 39.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.334 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.802 HD11 ' HD2' ' B' ' 13' ' ' LYS . 0.1 OUTLIER -68.78 -48.42 71.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttp180 -63.7 -45.44 89.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.342 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.1 t -58.57 -50.03 75.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 0.0 109.985 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 77.8 mt -57.42 -38.82 74.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.435 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 1.3 tt0 -57.65 -48.89 78.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -58.99 -45.59 90.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.57 ' HG2' HD22 ' A' ' 24' ' ' LEU . 5.4 tt0 -64.83 -32.54 74.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.573 ' ND2' ' CD ' ' B' ' 20' ' ' GLN . 2.3 m-20 -62.22 -47.63 83.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -76.01 -23.42 55.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.47 -45.33 46.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.99 ' O ' HG13 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -79.6 -36.8 37.5 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.46 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 55.4 tt0 -62.3 -45.6 92.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.285 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 -75.74 -33.45 60.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.447 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 3.8 tp10 -63.93 -53.73 45.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 1.079 HG12 ' CG2' ' B' ' 28' ' ' VAL . 3.9 m -60.14 -54.47 34.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.535 ' N ' HG23 ' A' ' 28' ' ' VAL . . . -41.97 -58.62 2.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.332 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.9 ttt85 -64.07 -25.54 68.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.932 ' HG ' HD21 ' B' ' 31' ' ' LEU . 0.9 OUTLIER -73.39 -67.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.554 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.0 OUTLIER -51.46 -25.77 7.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 109.238 -179.93 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.72 -43.62 22.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 tt -71.57 -53.87 12.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.662 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 16.5 m -44.93 -55.6 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.586 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 32.61 37.51 0.05 OUTLIER Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.516 1.135 . . . . 0.0 110.949 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.574 ' OE1' ' N ' ' A' ' 38' ' ' ARG . 0.1 OUTLIER -84.03 -160.69 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 0.799 . . . . 0.0 110.308 179.947 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.574 ' N ' ' OE1' ' A' ' 37' ' ' GLU . 12.0 ttp180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 55.32 -160.31 0.18 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 0.752 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -107.84 -160.18 20.72 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 4' ' ' SER . . . . . 0.473 ' O ' ' CB ' ' B' ' 5' ' ' SER . 4.2 t 60.61 116.22 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 0.763 . . . . 0.0 109.955 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 5' ' ' SER . . . . . 0.473 ' CB ' ' O ' ' B' ' 4' ' ' SER . 1.0 OUTLIER 161.74 134.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.93 179.953 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 6' ' ' SER . . . . . 0.824 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.4 OUTLIER -164.78 109.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.152 . . . . 0.0 110.0 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.561 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 7.3 tp -69.74 -32.42 70.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -73.52 -42.49 61.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 9' ' ' ALA . . . . . 0.824 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -75.75 -40.19 55.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.863 HG12 HG12 ' A' ' 10' ' ' VAL . 64.2 t -70.67 -32.01 47.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.135 . . . . 0.0 109.314 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.561 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 9.3 ttt180 -74.75 -34.25 62.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.558 1.161 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -77.01 -28.86 55.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.261 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 13' ' ' LYS . . . . . 0.802 ' HD2' HD11 ' A' ' 14' ' ' ILE . 2.7 tmtp? -77.13 -40.72 44.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.601 1.188 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.48 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -68.33 -53.45 28.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 15' ' ' ARG . . . . . 0.48 ' N ' HG23 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -57.24 -46.81 82.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 110.337 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 31.5 m -59.22 -54.02 51.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.961 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 17' ' ' LEU . . . . . 0.491 HD13 ' ND2' ' A' ' 21' ' ' ASN . 0.2 OUTLIER -56.41 -40.87 75.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -53.71 -48.65 69.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.338 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 19' ' ' GLU . . . . . 0.4 ' O ' ' HB2' ' B' ' 23' ' ' HIS . 34.6 mt-10 -60.36 -44.65 95.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.573 ' CD ' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -64.76 -34.76 79.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.422 ' OD1' ' CD ' ' A' ' 20' ' ' GLN . 3.6 m-80 -60.5 -48.94 79.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.414 1.071 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -71.92 -24.7 61.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 110.97 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.49 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 0.1 OUTLIER -79.43 -34.82 41.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.604 -179.947 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.403 ' HB3' ' HB3' ' A' ' 24' ' ' LEU . 6.6 mt -80.76 -29.25 36.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.6 1.187 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 16.8 tt0 -73.52 -46.06 49.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 87.8 m-20 -75.09 -32.59 61.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 27' ' ' GLU . . . . . 0.49 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 9.1 tt0 -66.68 -50.69 62.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.417 1.073 . . . . 0.0 110.259 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 1.079 ' CG2' HG12 ' A' ' 28' ' ' VAL . 0.6 OUTLIER -61.55 -46.26 96.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.58 1.175 . . . . 0.0 109.271 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.445 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -49.63 -62.2 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 34.1 ttt180 -63.37 -24.85 68.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 110.266 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 0.932 HD21 ' HG ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -70.97 -29.87 65.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.776 ' HG2' HD21 ' A' ' 31' ' ' LEU . 1.3 mttm -79.68 -56.82 4.02 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.562 1.164 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.8 ttpp -53.06 -57.39 10.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.5 tt -44.55 -36.24 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 0.662 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 43.9 t -79.46 -68.66 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.473 ' C ' ' O ' ' B' ' 35' ' ' VAL . . . 31.62 48.06 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.47 1.106 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 37' ' ' GLU . . . . . 0.522 ' HB3' ' CG ' ' A' ' 37' ' ' GLU . 0.1 OUTLIER -64.55 -170.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 0.765 . . . . 0.0 110.278 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 38' ' ' ARG . . . . . 0.478 ' O ' ' CD ' ' B' ' 38' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.357 1.036 . . . . 0.0 110.278 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.971 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.455 ' HB1' ' HE3' ' A' ' 13' ' ' LYS . . . -111.42 70.53 0.72 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.427 0.722 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -138.66 104.21 0.43 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -165.29 -170.17 1.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 0.773 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.488 ' O ' ' CB ' ' A' ' 6' ' ' SER . 1.5 m -80.86 -151.35 0.08 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.544 1.152 . . . . 0.0 110.002 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.97 ' HB2' ' HB3' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 84.63 124.67 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.4 1.062 . . . . 0.0 109.991 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.519 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 7.2 tp -80.41 -37.13 32.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.227 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -74.95 -43.16 55.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.97 ' HB3' ' HB2' ' A' ' 6' ' ' SER . . . -66.21 -43.92 85.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.859 HG12 HG12 ' B' ' 10' ' ' VAL . 96.1 t -74.41 -26.4 20.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.519 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -71.34 -35.5 71.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.9 ttt180 -79.56 -34.79 40.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.489 1.118 . . . . 0.0 110.297 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' HE3' ' HB1' ' A' ' 2' ' ' ALA . 1.0 OUTLIER -74.55 -39.88 62.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.536 HG23 ' N ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -66.39 -55.52 18.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.536 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -57.82 -45.67 85.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.1 t -59.71 -55.79 29.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.564 1.165 . . . . 0.0 110.027 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.465 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 85.1 mt -54.05 -40.97 67.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -55.06 -48.16 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.092 . . . . 0.0 110.243 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -60.61 -40.68 92.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.92 ' HG3' HD13 ' A' ' 24' ' ' LEU . 12.6 tt0 -70.2 -31.59 69.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.355 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.0 m-80 -62.44 -47.92 81.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -78.04 -22.94 48.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 110.947 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.48 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 12.6 t-160 -76.61 -41.8 44.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.561 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.92 HD13 ' HG3' ' A' ' 20' ' ' GLN . 6.5 mp -79.55 -30.1 41.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 55.0 tt0 -69.82 -43.72 71.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.233 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -80.56 -26.05 38.19 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.39 1.056 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.48 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 31.0 tt0 -75.57 -40.29 56.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' VAL . . . . . 0.923 HG23 HG23 ' B' ' 28' ' ' VAL . 1.4 p -75.18 -47.52 35.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . 0.456 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.8 -49.3 77.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.322 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' A' ' 27' ' ' GLU . 29.0 ptt180 -63.56 -35.4 80.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.601 1.188 . . . . 0.0 110.3 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.678 HD21 ' HB3' ' B' ' 32' ' ' LYS . 0.2 OUTLIER -59.92 -65.09 0.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.587 ' HE2' HD21 ' B' ' 31' ' ' LEU . 0.6 OUTLIER -48.85 -36.52 17.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 5.3 tttt -65.34 -66.73 0.51 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.29 -50.99 20.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' VAL . . . . . 0.606 HG21 ' CB ' ' B' ' 35' ' ' VAL . 2.4 t -50.49 -68.33 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.493 ' C ' ' O ' ' A' ' 35' ' ' VAL . . . 28.7 42.66 0.03 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.545 1.153 . . . . 0.0 111.015 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.479 ' N ' ' O ' ' A' ' 35' ' ' VAL . 0.9 OUTLIER -76.87 -158.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 0.749 . . . . 0.0 110.33 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.448 ' C ' ' O ' ' A' ' 37' ' ' GLU . 10.4 ttt180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.261 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 1' ' ' GLY . . . . . 0.504 ' O ' ' HB2' ' B' ' 2' ' ' ALA . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 111.037 -0.825 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.504 ' HB2' ' O ' ' B' ' 1' ' ' GLY . . . 175.61 115.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 0.76 . . . . 0.0 109.327 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . 131.85 -48.31 0.97 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.589 1.18 . . . . 0.0 111.018 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 66.14 139.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 0.774 . . . . 0.0 109.941 179.921 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 4.3 p 167.23 103.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.998 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 6' ' ' SER . . . . . 0.461 ' O ' HG23 ' B' ' 10' ' ' VAL . 0.8 OUTLIER -162.23 113.93 1.64 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.003 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 7' ' ' LEU . . . . . 0.51 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -81.68 -31.38 32.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.75 -51.93 62.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.145 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.74 -47.89 70.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 10' ' ' VAL . . . . . 0.859 HG12 HG12 ' A' ' 10' ' ' VAL . 55.3 t -63.93 -27.46 42.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.659 ' O ' HG22 ' B' ' 14' ' ' ILE . 19.7 ttt85 -68.15 -53.55 24.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.257 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -65.39 -23.64 67.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.83 -43.9 28.98 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 14' ' ' ILE . . . . . 0.659 HG22 ' O ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -68.05 -44.55 84.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -40.11 88.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 110.24 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 26.3 t -67.32 -50.98 57.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 17' ' ' LEU . . . . . . . . . . . . . 82.3 mt -57.1 -36.1 70.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -62.39 -52.43 63.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 56.2 mt-10 -56.42 -41.13 75.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.834 ' HG3' HD13 ' B' ' 24' ' ' LEU . 15.9 tt0 -68.3 -36.04 78.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.452 1.095 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -59.05 -44.22 91.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 22' ' ' TYR . . . . . 0.424 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.6 OUTLIER -78.33 -24.06 46.75 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 110.955 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.29 -45.14 41.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.568 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 24' ' ' LEU . . . . . 0.834 HD13 ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -79.06 -26.79 43.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.113 . . . . 0.0 109.264 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 25' ' ' GLU . . . . . 0.424 ' CB ' ' O ' ' B' ' 21' ' ' ASN . 35.6 tt0 -68.61 -45.77 71.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 26' ' ' ASN . . . . . 0.424 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 81.4 m-20 -76.56 -32.86 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -67.93 -49.74 60.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.507 1.13 . . . . 0.0 110.306 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 28' ' ' VAL . . . . . 0.923 HG23 HG23 ' A' ' 28' ' ' VAL . 2.0 p -61.76 -50.11 81.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 29' ' ' ALA . . . . . 0.485 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -48.77 -54.63 14.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 9.3 ttt85 -65.81 -24.8 66.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 31' ' ' LEU . . . . . 0.65 HD22 HG22 ' A' ' 28' ' ' VAL . 17.3 tp -69.27 -66.47 0.58 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 32' ' ' LYS . . . . . 0.705 ' CE ' HG22 ' B' ' 28' ' ' VAL . 0.5 OUTLIER -51.27 -27.01 8.21 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.405 1.066 . . . . 0.0 109.282 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 6.4 ttmt -78.28 -43.78 27.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.8 tt -67.87 -53.21 28.45 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 35' ' ' VAL . . . . . 0.606 ' CB ' HG21 ' A' ' 35' ' ' VAL . 24.1 m -47.04 -53.94 2.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.381 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 36' ' ' GLY . . . . . 0.547 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 69.74 -56.76 0.73 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.48 1.112 . . . . 0.0 110.999 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 37' ' ' GLU . . . . . 0.425 ' O ' ' O ' ' B' ' 36' ' ' GLY . 0.3 OUTLIER -52.4 -172.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 0.744 . . . . 0.0 110.29 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.548 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 6.7 tp . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.268 -0.641 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.401 ' CG ' ' N ' ' A' ' 9' ' ' ALA . 8.4 pt-20 -75.28 -40.83 58.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.341 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.401 ' N ' ' CG ' ' A' ' 8' ' ' GLU . . . -66.97 -45.84 76.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.565 HG13 HG11 ' B' ' 10' ' ' VAL . 0.4 OUTLIER -71.52 -39.19 70.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.548 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.1 ttt-85 -61.84 -32.87 73.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.4 ttt85 -80.3 -32.98 37.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.297 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.495 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -72.52 -33.55 66.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.596 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -76.0 -47.82 30.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.66 -41.17 98.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.4 m -67.74 -56.21 10.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.029 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.479 HD22 ' CG ' ' B' ' 21' ' ' ASN . 81.8 mt -53.62 -38.25 63.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.331 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -60.4 -50.91 71.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -58.95 -39.81 82.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.42 1.075 . . . . 0.0 110.351 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.41 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 42.3 tt0 -69.27 -32.5 71.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.6 OUTLIER -64.01 -47.17 81.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -75.8 -24.34 55.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 111.0 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 m-70 -75.32 -44.04 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.613 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.515 ' O ' HD22 ' B' ' 24' ' ' LEU . 3.1 mp -79.34 -28.33 42.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.0 tt0 -68.9 -46.91 67.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 72.5 m-20 -76.44 -31.38 57.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -69.06 -59.33 3.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' B' ' 28' ' ' VAL . 0.4 OUTLIER -56.11 -52.43 50.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.542 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -46.78 -64.33 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.9 ttt85 -55.88 -24.1 35.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.239 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.624 ' O ' HG22 ' A' ' 35' ' ' VAL . 3.0 tp -69.98 -60.88 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.564 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.4 OUTLIER -49.69 -33.15 14.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.38 -30.37 42.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 31' ' ' LEU . 4.2 tt -79.5 -51.13 9.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.771 ' HB ' HG11 ' B' ' 35' ' ' VAL . 31.2 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.565 HG11 HG13 ' A' ' 10' ' ' VAL . 76.9 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.586 ' O ' HG22 ' B' ' 14' ' ' ILE . 5.0 ttm180 -68.2 -42.79 79.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . 0.484 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 1.2 ptp180 -78.08 -24.94 47.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . 0.488 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.6 OUTLIER -79.46 -36.18 39.21 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.745 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -70.38 -46.14 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . 0.437 ' CZ ' ' HB3' ' B' ' 15' ' ' ARG . 1.6 ttp-105 -66.51 -46.39 76.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.337 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 47.0 t -62.69 -53.1 59.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.984 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . 0.433 ' CD2' ' OD1' ' A' ' 21' ' ' ASN . 64.7 mt -55.84 -41.39 74.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -55.11 -50.21 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 110.265 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -58.3 -41.88 85.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.303 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.432 ' HG2' ' ND2' ' A' ' 21' ' ' ASN . 14.6 tt0 -69.26 -32.9 72.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.7 m-80 -61.34 -44.53 97.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . 0.454 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.1 OUTLIER -79.15 -24.32 43.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.996 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -76.56 -41.43 46.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.628 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.613 HD21 HG11 ' A' ' 28' ' ' VAL . 0.6 OUTLIER -79.74 -30.74 40.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -68.31 -42.87 78.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . 0.454 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 64.8 m-20 -79.34 -29.25 42.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -69.33 -46.55 66.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -69.89 -45.39 77.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.44 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -57.78 -55.7 31.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -26.27 68.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.251 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 0.925 ' O ' HG23 ' B' ' 35' ' ' VAL . 13.5 tp -63.3 -49.55 73.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.516 ' HG2' HD21 ' A' ' 31' ' ' LEU . 1.7 mttm -63.47 -51.63 64.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttpt -53.19 -42.11 65.95 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.2 tp -68.16 -37.15 80.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 0.925 HG23 ' O ' ' B' ' 31' ' ' LEU . 60.5 t . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.543 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -72.44 -48.13 43.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.353 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.9 -46.1 75.94 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.406 1.066 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.531 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -65.47 -39.74 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.543 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 3.0 ttt180 -62.98 -37.2 86.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 tmt_? -78.21 -25.39 46.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.239 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.842 ' HD3' HD11 ' B' ' 14' ' ' ILE . 3.1 tttt -79.31 -37.73 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.749 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -69.87 -46.98 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.9 ttp85 -64.5 -46.53 82.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 1.109 . . . . 0.0 110.313 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.2 m -60.6 -49.56 77.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 109.923 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.404 ' HB3' ' HB3' ' B' ' 17' ' ' LEU . 63.9 mt -57.18 -38.97 74.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.517 ' HA ' HD12 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -56.8 -59.83 4.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 0.0 110.355 179.918 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -50.39 -44.23 54.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.82 ' HG3' HD12 ' A' ' 24' ' ' LEU . 12.3 tt0 -61.82 -46.47 89.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.252 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.618 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -49.92 -44.65 50.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -77.33 -22.73 51.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.995 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -74.22 -45.78 45.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.82 HD12 ' HG3' ' A' ' 20' ' ' GLN . 2.1 mt -79.78 -28.78 40.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.264 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 51.2 tt0 -68.85 -44.76 72.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 89.4 m-20 -78.37 -31.47 48.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.125 . . . . 0.0 109.352 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.424 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 1.4 tp10 -69.34 -52.47 26.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.223 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 0.786 HG22 HD22 ' B' ' 31' ' ' LEU . 1.2 p -61.29 -51.04 77.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.231 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.518 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.36 -55.65 12.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.2 ttt-85 -63.67 -25.91 68.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.947 HD21 ' HB3' ' B' ' 32' ' ' LYS . 1.5 tp -72.25 -32.8 67.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.636 ' HG3' HD21 ' B' ' 31' ' ' LEU . 2.8 mttm -75.38 -37.83 60.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -76.16 -32.46 59.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.3 tp -74.64 -45.18 46.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.966 HG11 HG21 ' B' ' 35' ' ' VAL . 34.0 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.47 HG11 HG13 ' A' ' 10' ' ' VAL . 1.8 t . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.411 ' HA ' HG22 ' B' ' 14' ' ' ILE . 0.0 OUTLIER -71.06 -35.76 72.03 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.53 1.144 . . . . 0.0 110.246 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . 0.413 ' O ' ' CB ' ' B' ' 16' ' ' SER . 2.6 ttt180 -79.75 -32.1 41.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.325 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 1.8 tttt -76.63 -38.27 54.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.379 1.05 . . . . 0.0 109.336 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.842 HD11 ' HD3' ' A' ' 13' ' ' LYS . 0.1 OUTLIER -69.08 -54.18 21.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . 0.5 ' N ' HG23 ' B' ' 14' ' ' ILE . 6.1 ptt180 -59.7 -42.33 92.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.237 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . 0.477 ' N ' ' CG ' ' B' ' 15' ' ' ARG . 20.4 m -62.34 -56.1 21.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.002 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . 0.618 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -56.63 -39.03 72.94 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -55.05 -48.89 72.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 51.3 mt-10 -59.23 -43.24 92.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.27 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.839 ' HG3' HD13 ' B' ' 24' ' ' LEU . 13.3 tt0 -67.67 -33.01 74.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 110.362 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.547 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.8 m-80 -61.17 -46.98 88.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -76.46 -23.82 53.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -76.76 -41.21 45.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.17 . . . . 0.0 109.64 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.839 HD13 ' HG3' ' B' ' 20' ' ' GLN . 10.0 mp -81.02 -26.71 36.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.155 . . . . 0.0 109.375 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . 0.614 ' HA ' HD22 ' A' ' 24' ' ' LEU . 37.7 tt0 -74.02 -41.25 62.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . 0.466 ' O ' ' HB2' ' B' ' 30' ' ' ARG . 76.2 m-20 -79.23 -33.89 43.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.73 -44.64 77.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 0.614 HG23 HG23 ' A' ' 28' ' ' VAL . 3.4 p -67.46 -49.78 68.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.468 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -53.0 -52.33 58.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . 0.466 ' HB2' ' O ' ' B' ' 26' ' ' ASN . 3.7 ttt180 -67.55 -24.04 65.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 0.786 HD22 HG22 ' A' ' 28' ' ' VAL . 13.4 tp -70.86 -64.09 0.97 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.947 ' HB3' HD21 ' A' ' 31' ' ' LEU . 1.1 ptpm? -50.68 -35.31 30.38 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.14 -64.13 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -49.22 -53.79 19.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 0.966 HG21 HG11 ' A' ' 35' ' ' VAL . 6.5 m . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.463 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 21.1 tp . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -74.28 -42.93 58.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.61 -44.93 80.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.274 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.585 HG12 HG12 ' B' ' 10' ' ' VAL . 53.8 t -72.25 -27.34 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.463 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -69.88 -38.65 76.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.284 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . 0.423 ' O ' ' CB ' ' A' ' 16' ' ' SER . 3.0 tmt_? -79.5 -28.95 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.585 ' O ' HD12 ' A' ' 17' ' ' LEU . 0.0 OUTLIER -77.62 -38.08 48.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.233 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.538 ' CG1' ' HB3' ' B' ' 13' ' ' LYS . 0.0 OUTLIER -68.17 -51.84 44.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.235 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.472 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -63.16 -43.82 97.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.28 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 45.9 t -64.02 -43.81 94.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 110.046 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.625 HD22 ' HA ' ' B' ' 18' ' ' GLN . 16.6 mt -63.96 -40.66 96.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.47 -50.3 72.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.28 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.407 ' O ' ' CG ' ' A' ' 23' ' ' HIS . 18.8 mt-10 -59.92 -41.29 91.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 110.335 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.886 ' HG3' HD12 ' A' ' 24' ' ' LEU . 23.4 tt0 -68.72 -31.3 70.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 110.302 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 2.6 m-80 -63.39 -46.86 84.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.402 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 16.2 m-85 -76.46 -23.71 53.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.163 . . . . 0.0 110.958 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.407 ' CG ' ' O ' ' A' ' 19' ' ' GLU . 49.1 m170 -78.55 -40.62 34.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.399 1.062 . . . . 0.0 109.577 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.886 HD12 ' HG3' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -80.84 -26.73 36.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.488 ' HA ' HD22 ' B' ' 24' ' ' LEU . 64.5 tt0 -74.6 -43.49 55.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.402 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 73.4 m-20 -77.07 -31.29 55.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 25.8 tt0 -70.92 -50.44 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 0.642 HG23 HG23 ' B' ' 28' ' ' VAL . 3.1 p -61.17 -50.76 79.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.574 1.171 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -51.97 -53.02 46.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.268 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.0 ttt85 -64.09 -26.67 68.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.737 ' O ' HG13 ' A' ' 35' ' ' VAL . 2.1 tp -71.25 -62.86 1.25 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.365 1.041 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.731 ' HB3' HD21 ' B' ' 31' ' ' LEU . 1.4 ptpm? -52.95 -25.97 13.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.207 -179.896 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.28 -45.92 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.54 -51.69 47.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.737 HG13 ' O ' ' A' ' 31' ' ' LEU . 11.6 m . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.585 HG12 HG12 ' A' ' 10' ' ' VAL . 21.9 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.627 ' O ' HG22 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -73.07 -41.71 63.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.457 1.098 . . . . 0.0 110.315 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 21.5 ptt180 -76.46 -25.37 54.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . 0.538 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -77.21 -37.67 52.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.732 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -70.52 -43.33 77.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.569 1.168 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -42.4 71.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.318 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 27.5 t -66.62 -54.5 22.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.02 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . 0.409 ' HG ' ' O ' ' B' ' 13' ' ' LYS . 91.8 mt -56.48 -39.11 72.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . 0.625 ' HA ' HD22 ' A' ' 17' ' ' LEU . 1.9 tt0 -57.03 -58.81 6.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . 0.418 ' HB3' ' CE1' ' B' ' 23' ' ' HIS . 8.2 mt-10 -53.25 -42.71 66.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.608 ' CG ' HD12 ' B' ' 24' ' ' LEU . 26.7 tt0 -62.9 -40.53 97.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.408 1.067 . . . . 0.0 110.279 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -57.71 -42.51 83.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . 0.407 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.2 OUTLIER -77.71 -22.59 50.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.499 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 23.5 m170 -75.77 -42.94 48.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 109.595 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.608 HD12 ' CG ' ' B' ' 20' ' ' GLN . 1.9 mt -80.88 -28.31 36.0 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 tt0 -69.29 -46.0 68.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . 0.407 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 76.8 m-20 -79.16 -31.05 43.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.416 1.073 . . . . 0.0 109.314 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 1.2 tt0 -70.39 -49.28 50.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.541 1.15 . . . . 0.0 110.349 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 0.642 HG23 HG23 ' A' ' 28' ' ' VAL . 3.8 p -65.28 -51.16 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -51.57 -47.43 63.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 74.1 ttt-85 -69.49 -27.67 65.4 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 0.731 HD21 ' HB3' ' A' ' 32' ' ' LYS . 0.2 OUTLIER -65.89 -62.64 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.342 179.914 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.467 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -51.98 -40.16 60.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.298 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -61.49 -63.21 1.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.71 -51.21 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 0.654 HG21 HG11 ' A' ' 35' ' ' VAL . 8.9 t . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.431 ' C ' HD13 ' A' ' 7' ' ' LEU . 3.1 tm? . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -72.78 -47.5 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.313 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.496 ' HA ' ' CZ ' ' A' ' 12' ' ' ARG . . . -60.85 -47.12 87.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.635 ' CG1' HG12 ' B' ' 10' ' ' VAL . 3.0 t -70.54 -27.69 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.552 ' O ' HG22 ' A' ' 14' ' ' ILE . 19.1 ttt-85 -67.97 -41.25 82.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.571 1.169 . . . . 0.0 110.367 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . 0.496 ' CZ ' ' HA ' ' A' ' 9' ' ' ALA . 6.9 ptt-85 -78.09 -26.45 48.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 110.279 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.462 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -77.85 -37.51 48.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.552 HG22 ' O ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.15 -46.8 71.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.241 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.15 -40.98 82.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 28.2 m -65.12 -52.05 57.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.509 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 69.9 mt -60.08 -40.44 89.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.758 ' HA ' HD22 ' B' ' 17' ' ' LEU . 11.8 tt0 -54.33 -54.95 33.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -57.83 -40.72 80.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.572 ' HG3' HD12 ' A' ' 24' ' ' LEU . 12.1 tt0 -65.68 -37.33 86.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 1.142 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.6 m-80 -59.26 -47.05 86.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . 0.46 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 6.7 m-85 -74.88 -22.7 58.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.507 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 10.1 t-80 -75.17 -41.9 57.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.601 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.572 HD12 ' HG3' ' A' ' 20' ' ' GLN . 6.5 mt -80.27 -30.07 38.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.245 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -68.53 -45.03 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.46 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 87.3 m-20 -79.72 -31.9 41.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.42 1.075 . . . . 0.0 109.273 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.509 ' OE1' HD23 ' A' ' 24' ' ' LEU . 1.5 tt0 -68.84 -46.65 68.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 0.972 ' CG2' HG12 ' B' ' 28' ' ' VAL . 1.1 p -67.08 -49.88 69.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.444 1.09 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.494 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.81 -49.29 49.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.1 ttt180 -73.25 -22.95 60.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 110.334 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.917 ' O ' HG23 ' A' ' 35' ' ' VAL . 32.3 tp -65.62 -66.93 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.628 ' HB3' HD21 ' B' ' 31' ' ' LEU . 0.0 OUTLIER -60.62 -38.18 83.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . 0.465 ' N ' ' HG2' ' A' ' 32' ' ' LYS . 4.8 ttmt -56.95 -63.44 1.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.441 HD13 ' O ' ' A' ' 34' ' ' LEU . 0.3 OUTLIER -54.55 -43.07 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.917 HG23 ' O ' ' A' ' 31' ' ' LEU . 76.8 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.635 HG12 ' CG1' ' A' ' 10' ' ' VAL . 53.5 t . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.613 ' O ' HG22 ' B' ' 14' ' ' ILE . 26.9 ttm180 -69.04 -43.96 73.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 110.268 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . 0.449 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 3.7 ptp180 -74.96 -24.7 58.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.428 1.08 . . . . 0.0 110.318 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . 0.677 ' O ' HD12 ' B' ' 17' ' ' LEU . 0.0 OUTLIER -78.02 -40.17 39.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.398 1.061 . . . . 0.0 109.313 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.635 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -67.79 -44.62 85.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.318 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 20.3 ttt180 -70.56 -41.17 72.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . 0.449 ' CB ' ' O ' ' B' ' 12' ' ' ARG . 25.8 m -64.9 -46.53 81.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.05 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . 0.758 HD22 ' HA ' ' A' ' 18' ' ' GLN . 8.1 mt -61.44 -40.62 95.12 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.438 1.086 . . . . 0.0 109.361 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -47.04 85.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -59.58 -44.55 93.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.612 ' HG2' HD22 ' B' ' 24' ' ' LEU . 35.7 tt0 -68.58 -28.74 67.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.294 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -64.35 -46.02 85.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.227 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -78.47 -24.81 45.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 111.058 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.64 -44.73 49.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.867 ' O ' HG13 ' B' ' 28' ' ' VAL . 1.5 mp -76.77 -37.46 55.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . 0.4 ' O ' HG22 ' B' ' 28' ' ' VAL . 26.9 tt0 -60.31 -46.02 91.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 83.2 m-20 -73.8 -31.6 63.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.67 -56.2 15.26 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 0.972 HG12 ' CG2' ' A' ' 28' ' ' VAL . 3.7 m -57.76 -54.49 30.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.537 ' N ' HG23 ' B' ' 28' ' ' VAL . . . -42.83 -61.68 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 30.5 ttt180 -58.86 -26.14 63.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 110.284 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 0.86 HD12 HG13 ' B' ' 35' ' ' VAL . 0.2 OUTLIER -68.72 -58.29 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.937 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.736 ' HG3' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.72 -28.74 35.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.579 1.174 . . . . 0.0 109.25 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.51 -37.39 36.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.78 -51.19 14.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 0.86 HG13 HD12 ' B' ' 31' ' ' LEU . 17.9 m . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.867 ' N ' HD13 ' A' ' 7' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.17 -42.39 65.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.23 -44.07 60.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.398 1.061 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.633 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -67.15 -39.12 82.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 38.7 ttt85 -66.27 -35.78 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -77.85 -26.22 49.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.3 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.562 ' O ' HD23 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.31 -39.9 31.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 109.261 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.607 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -67.73 -50.21 62.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.439 ' N ' HG23 ' A' ' 14' ' ' ILE . 3.4 ttt180 -61.67 -46.76 88.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 110.256 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.4 m -60.45 -53.54 56.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.814 HD13 ' OD1' ' B' ' 21' ' ' ASN . 1.0 OUTLIER -55.09 -42.6 73.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.279 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -53.97 -45.39 71.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.346 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 50.0 mt-10 -61.36 -47.1 87.44 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.562 1.164 . . . . 0.0 110.28 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.586 HE21 HD12 ' A' ' 24' ' ' LEU . 17.7 tt0 -64.14 -32.56 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.562 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.3 m-80 -62.24 -49.29 76.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -71.98 -24.27 61.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 111.037 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.2 t-80 -78.41 -40.16 36.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.572 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.586 HD12 HE21 ' A' ' 20' ' ' GLN . 0.6 OUTLIER -79.61 -30.33 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.563 ' HA ' HD22 ' B' ' 24' ' ' LEU . 25.1 tt0 -71.06 -46.96 60.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 69.7 m-20 -72.36 -30.48 64.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.413 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 0.7 OUTLIER -68.62 -58.83 3.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.292 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -54.65 -43.17 64.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.17 -69.21 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.607 1.192 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 18.0 ttt180 -51.97 -24.51 6.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.775 HD23 HD23 ' B' ' 31' ' ' LEU . 7.9 tp -69.35 -56.68 6.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.173 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.74 ' HG3' HD21 ' B' ' 31' ' ' LEU . 9.2 mttm -54.37 -31.92 55.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.374 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.4 ttpt -77.6 -37.15 50.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.6 tt -72.46 -49.78 30.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.726 ' HB ' HG11 ' B' ' 35' ' ' VAL . 34.4 m . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.22 -179.931 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.538 HG11 HG13 ' A' ' 10' ' ' VAL . 68.0 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.811 HH12 HH21 ' B' ' 15' ' ' ARG . 5.7 ttt-85 -66.79 -39.22 87.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . 0.414 ' O ' ' HB2' ' B' ' 16' ' ' SER . 16.0 ttt180 -79.33 -34.9 41.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . 0.413 ' O ' ' HG ' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -72.04 -36.14 69.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.212 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.754 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -71.62 -47.34 58.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.887 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . 0.811 HH21 HH12 ' B' ' 11' ' ' ARG . 0.0 OUTLIER -58.61 -48.69 80.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . 0.414 ' HB2' ' O ' ' B' ' 12' ' ' ARG . 0.2 OUTLIER -57.62 -47.68 81.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.572 1.17 . . . . 0.0 110.074 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . 0.436 HD22 ' CG ' ' A' ' 21' ' ' ASN . 82.2 mt -59.99 -39.06 84.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 0.0 109.422 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 tt0 -55.06 -56.75 16.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.296 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -56.1 -40.63 73.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.117 . . . . 0.0 110.336 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.712 ' HG3' HD12 ' B' ' 24' ' ' LEU . 31.5 tt0 -65.17 -36.99 85.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.814 ' OD1' HD13 ' A' ' 17' ' ' LEU . 0.6 OUTLIER -60.78 -46.91 88.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . 0.443 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 1.1 t80 -73.17 -23.9 60.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.987 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.422 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 7.0 t60 -75.84 -43.04 47.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.092 . . . . 0.0 109.621 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.712 HD12 ' HG3' ' B' ' 20' ' ' GLN . 1.2 mt -80.52 -31.46 37.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.25 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -67.67 -44.78 77.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 0.0 110.271 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 84.8 m-20 -78.45 -29.88 47.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.341 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 5.2 tt0 -70.03 -47.29 62.68 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' A' ' 28' ' ' VAL . 0.4 OUTLIER -66.65 -45.79 87.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.242 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.446 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -52.58 -55.2 23.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 10.8 ttt180 -68.22 -24.67 64.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 0.88 ' O ' HG23 ' B' ' 35' ' ' VAL . 18.6 tp -64.12 -43.89 93.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.748 ' CG ' HD21 ' A' ' 31' ' ' LEU . 3.6 mttm -69.29 -53.54 19.18 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 3.5 tttm -50.43 -57.63 7.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.095 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 15.2 tp -50.41 -38.95 45.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 0.88 HG23 ' O ' ' B' ' 31' ' ' LEU . 92.0 t . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.607 ' HA ' HG12 ' A' ' 10' ' ' VAL . 1.9 tm? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -71.76 -56.5 5.66 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.346 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.32 -39.42 93.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.607 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -68.69 -40.6 81.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.946 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.571 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -68.98 -31.24 69.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.58 1.175 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.2 ttm180 -79.92 -28.14 39.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 110.259 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -79.02 -38.68 35.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.689 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -68.48 -51.95 41.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.464 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -60.98 -48.76 80.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 110.332 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.4 m -60.64 -47.37 86.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.429 1.081 . . . . 0.0 110.01 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.742 HD13 ' ND2' ' B' ' 21' ' ' ASN . 0.1 OUTLIER -58.53 -37.17 75.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.449 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 9.3 tt0 -59.34 -55.4 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 110.303 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 55.3 mt-10 -55.74 -45.63 77.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.324 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.408 ' HG3' ' CD1' ' A' ' 24' ' ' LEU . 14.4 tt0 -61.25 -40.7 95.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.661 HD21 ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -56.21 -49.96 72.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -71.48 -22.13 61.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.503 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.3 OUTLIER -75.51 -41.43 55.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.608 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.408 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 7.2 mt -80.4 -29.93 37.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 -69.29 -45.31 69.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 86.7 m-20 -78.83 -30.64 45.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 6.6 tp10 -70.42 -46.01 64.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 0.814 ' HB ' HG12 ' B' ' 28' ' ' VAL . 2.3 p -67.49 -50.84 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.503 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -52.74 -59.74 4.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 ttt180 -61.68 -26.81 68.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.3 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.785 ' O ' HG22 ' A' ' 35' ' ' VAL . 19.6 tp -64.66 -71.48 0.18 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.946 ' HB3' HD21 ' B' ' 31' ' ' LEU . 0.0 OUTLIER -50.65 -23.87 2.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -77.57 -34.56 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 31' ' ' LEU . 0.3 OUTLIER -80.15 -56.99 3.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.785 HG22 ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.492 HG11 HG13 ' A' ' 10' ' ' VAL . 25.1 t . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.451 ' O ' HG22 ' B' ' 14' ' ' ILE . 6.6 ttt-85 -68.41 -36.17 78.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 2.5 tmt_? -81.12 -31.45 34.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 10.4 tttt -76.84 -34.26 57.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.264 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.69 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -72.93 -51.51 26.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . 0.453 ' N ' HG23 ' B' ' 14' ' ' ILE . 2.2 ttt-85 -58.96 -51.66 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 4.8 m -57.74 -49.65 75.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . 0.513 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -57.54 -40.2 78.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . 0.406 ' HA ' ' CD1' ' A' ' 17' ' ' LEU . 2.4 tt0 -54.36 -48.74 71.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -61.03 -40.11 92.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.44 1.087 . . . . 0.0 110.325 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.818 ' HG3' HD13 ' B' ' 24' ' ' LEU . 25.1 tt0 -70.62 -29.88 66.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.742 ' ND2' HD13 ' A' ' 17' ' ' LEU . 3.4 m-80 -63.94 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -76.01 -26.05 56.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.998 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 9.6 t-80 -75.31 -40.32 58.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.577 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.818 HD13 ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -78.18 -37.87 44.74 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 26.5 tt0 -61.27 -44.37 97.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.18 -31.64 62.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.239 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' B' ' 30' ' ' ARG . 1.9 tp10 -62.02 -55.52 28.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 0.814 HG12 ' HB ' ' A' ' 28' ' ' VAL . 3.2 m -60.18 -52.94 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.915 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.509 ' N ' ' CG2' ' B' ' 28' ' ' VAL . . . -47.83 -59.6 3.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' B' ' 27' ' ' GLU . 4.0 ptp180 -58.73 -25.4 62.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 0.946 HD21 ' HB3' ' A' ' 32' ' ' LYS . 5.2 tp -70.88 -48.73 52.22 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.513 ' HA ' ' CG2' ' B' ' 35' ' ' VAL . 0.1 OUTLIER -61.85 -28.72 69.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.222 -179.921 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 9.3 ttpt -79.31 -44.36 21.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.339 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.42 ' HB2' ' O ' ' B' ' 30' ' ' ARG . 0.1 OUTLIER -68.32 -53.33 24.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 109.313 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 0.848 HG13 ' O ' ' B' ' 31' ' ' LEU . 18.1 m . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.36 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.559 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 8.6 mm-40 -71.43 -40.64 70.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.419 ' HA ' ' NH1' ' A' ' 12' ' ' ARG . . . -70.88 -44.4 66.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.66 HG12 HG12 ' B' ' 10' ' ' VAL . 1.8 t -73.63 -24.15 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.559 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.9 ttp180 -73.65 -39.23 64.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.315 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . 0.456 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 4.1 ptp85 -79.32 -27.27 42.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.26 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.456 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -79.24 -36.83 39.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.674 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -70.36 -49.65 52.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.42 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.8 tpp85 -65.17 -45.33 85.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 54.6 m -62.0 -51.24 68.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.956 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.633 HD13 ' OD1' ' B' ' 21' ' ' ASN . 0.1 OUTLIER -59.72 -41.33 90.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.13 -48.66 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 110.298 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -59.54 -46.8 87.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.416 ' OE1' ' OD1' ' B' ' 21' ' ' ASN . 2.7 tt0 -62.8 -37.16 85.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 110.247 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.557 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.4 m-80 -57.74 -50.42 73.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -67.77 -27.32 66.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.505 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 23.6 m170 -79.43 -32.43 42.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 109.604 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.521 HD23 ' HB2' ' B' ' 24' ' ' LEU . 1.2 tp -80.61 -28.73 36.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.923 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -75.49 -41.73 54.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.481 ' O ' ' CG ' ' A' ' 30' ' ' ARG . 88.8 m-20 -79.96 -28.19 39.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.241 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.715 ' HG2' HG21 ' B' ' 28' ' ' VAL . 21.1 tt0 -71.73 -48.72 45.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 110.274 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 0.872 ' HA ' HG23 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -68.25 -44.37 84.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.433 1.083 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.415 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -62.04 -57.88 9.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.481 ' CG ' ' O ' ' A' ' 26' ' ' ASN . 0.1 OUTLIER -62.0 -23.84 66.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.276 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.728 ' O ' HG13 ' A' ' 35' ' ' VAL . 7.5 tp -72.1 -49.62 34.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.75 ' HG2' HD21 ' B' ' 31' ' ' LEU . 11.6 mttm -58.63 -37.83 76.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.81 -46.07 55.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.358 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.64 -50.77 68.03 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.44 1.088 . . . . 0.0 109.266 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.728 HG13 ' O ' ' A' ' 31' ' ' LEU . 16.0 m . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.66 HG12 HG12 ' A' ' 10' ' ' VAL . 20.1 t . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.453 ' O ' HG22 ' B' ' 14' ' ' ILE . 0.2 OUTLIER -71.62 -32.3 67.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -80.39 -37.11 32.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -71.6 -37.91 70.92 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.672 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -68.9 -49.54 62.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . 0.411 ' N ' ' CG2' ' B' ' 14' ' ' ILE . 9.2 ttt180 -62.13 -47.1 86.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.422 1.076 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 9.0 t -59.3 -51.54 69.53 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 110.003 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . 0.414 HD22 ' ND2' ' A' ' 21' ' ' ASN . 66.0 mt -55.36 -39.43 70.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . 0.437 ' HA ' HD12 ' A' ' 17' ' ' LEU . 10.9 tt0 -58.98 -46.62 87.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -59.1 -44.99 92.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.437 1.086 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.671 ' HG2' HD22 ' B' ' 24' ' ' LEU . 14.6 tt0 -67.46 -31.43 71.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.225 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.633 ' OD1' HD13 ' A' ' 17' ' ' LEU . 0.6 OUTLIER -63.02 -44.48 95.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.914 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 16.5 t80 -78.73 -23.71 45.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 111.023 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.447 ' HA ' ' ND2' ' B' ' 26' ' ' ASN . 50.8 t-80 -75.04 -44.5 47.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.658 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.671 HD22 ' HG2' ' B' ' 20' ' ' GLN . 0.4 OUTLIER -80.1 -27.98 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . 0.475 ' O ' ' CB ' ' B' ' 29' ' ' ALA . 26.4 tt0 -70.09 -45.79 66.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . 0.447 ' ND2' ' HA ' ' B' ' 23' ' ' HIS . 1.0 OUTLIER -75.33 -38.74 60.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . 0.412 ' N ' ' CG ' ' B' ' 26' ' ' ASN . 9.3 tt0 -65.44 -63.16 1.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 0.872 HG23 ' HA ' ' A' ' 28' ' ' VAL . 0.9 OUTLIER -52.54 -50.66 39.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.52 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -54.67 -64.89 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 61.6 ttt-85 -51.78 -24.21 5.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 1.049 HD12 HG13 ' B' ' 35' ' ' VAL . 0.5 OUTLIER -72.96 -61.5 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.323 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.556 ' HG3' HD21 ' A' ' 31' ' ' LEU . 3.1 mttm -47.68 -29.86 3.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.2 ttpp -80.41 -37.43 32.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.567 HD13 ' C ' ' B' ' 34' ' ' LEU . 1.7 tm? -73.76 -53.39 10.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 1.049 HG13 HD12 ' B' ' 31' ' ' LEU . 32.6 m . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.289 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.566 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -70.18 -45.48 66.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.336 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.31 -46.26 74.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.419 ' CG1' HG13 ' B' ' 10' ' ' VAL . 2.5 t -69.74 -27.05 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.566 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 5.3 ttt180 -73.46 -37.46 65.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.0 ttt180 -79.14 -28.48 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 110.325 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.432 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.06 -39.53 33.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.734 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -66.94 -49.48 73.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.419 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.4 ttp180 -63.28 -46.73 85.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 81.1 p -59.87 -50.82 72.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.507 HD22 ' CG ' ' B' ' 21' ' ' ASN . 13.6 mt -56.62 -36.5 69.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.422 1.076 . . . . 0.0 109.249 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.557 ' HA ' HD12 ' B' ' 17' ' ' LEU . 1.1 tt0 -59.91 -49.26 78.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.352 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -57.3 -48.75 78.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.46 ' NE2' ' OD1' ' B' ' 21' ' ' ASN . 18.3 tt0 -60.3 -39.38 86.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 110.239 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.642 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -55.83 -50.14 71.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.94 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -70.89 -23.11 62.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 110.985 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.425 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.5 OUTLIER -75.29 -41.6 56.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.559 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.438 ' CD1' ' CG ' ' A' ' 20' ' ' GLN . 6.2 mt -80.71 -30.9 36.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.8 tt0 -66.51 -48.2 70.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.234 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 60.2 m-20 -75.16 -34.21 61.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.233 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.479 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 19.3 tt0 -65.21 -57.61 8.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 0.832 HG22 HD22 ' B' ' 31' ' ' LEU . 0.3 OUTLIER -57.25 -43.76 82.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.442 1.089 . . . . 0.0 109.26 -179.923 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.411 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.93 -68.04 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.515 ' HG3' ' N ' ' A' ' 31' ' ' LEU . 2.9 ppt_? -52.91 -22.99 6.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 110.288 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.76 HD12 HG13 ' A' ' 35' ' ' VAL . 2.5 tp -72.32 -56.56 5.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.709 ' HG3' HD21 ' B' ' 31' ' ' LEU . 1.8 mttm -52.1 -32.98 37.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -79.02 -31.85 44.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.505 HD22 ' NH1' ' A' ' 30' ' ' ARG . 3.6 tp -77.23 -49.37 15.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.76 HG13 HD12 ' A' ' 31' ' ' LEU . 35.4 m . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.419 HG13 ' CG1' ' A' ' 10' ' ' VAL . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.416 ' HA ' HG22 ' B' ' 14' ' ' ILE . 9.2 ttt85 -66.73 -32.96 74.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.327 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 1.9 ttt-85 -80.18 -30.19 38.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.235 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . 0.417 ' O ' HD23 ' B' ' 17' ' ' LEU . 2.5 tttt -77.26 -37.56 52.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.501 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -70.39 -53.71 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.358 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . 0.501 ' N ' HG23 ' B' ' 14' ' ' ILE . 15.3 ttt180 -58.04 -46.33 85.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 39.4 m -58.01 -51.14 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 110.005 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . 0.642 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -59.63 -39.33 83.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.24 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.9 -48.18 73.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.652 1.22 . . . . 0.0 110.298 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 20.6 mt-10 -61.53 -42.73 99.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.259 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.74 ' HG3' HD13 ' B' ' 24' ' ' LEU . 25.1 tt0 -66.84 -31.82 72.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.584 ' ND2' HD21 ' A' ' 21' ' ' ASN . 3.6 m-80 -63.52 -52.7 60.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -69.98 -24.96 63.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 111.03 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.451 ' O ' ' HB2' ' B' ' 27' ' ' GLU . 47.1 t60 -77.86 -38.09 46.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.674 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.98 ' O ' HG13 ' B' ' 28' ' ' VAL . 6.2 mp -78.61 -30.73 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.268 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . 0.407 ' O ' HG22 ' B' ' 28' ' ' VAL . 67.4 tt0 -72.3 -37.33 69.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.318 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -79.89 -28.94 39.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . 0.62 ' CD ' HG21 ' A' ' 28' ' ' VAL . 0.8 OUTLIER -70.5 -43.89 68.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 0.98 HG13 ' O ' ' B' ' 24' ' ' LEU . 8.8 m -68.11 -52.98 32.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.537 ' N ' HG23 ' B' ' 28' ' ' VAL . . . -48.94 -50.86 33.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 12.8 ttt-85 -69.77 -30.24 67.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 0.832 HD22 HG22 ' A' ' 28' ' ' VAL . 43.0 tp -58.93 -53.1 62.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.574 ' CG ' HD21 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -62.29 -54.99 32.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttmt -45.58 -52.86 9.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -59.52 -30.78 68.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 0.692 HG11 ' HB ' ' A' ' 35' ' ' VAL . 74.9 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.473 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 54.0 tp . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -71.04 -45.82 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.347 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.405 ' O ' ' HG3' ' A' ' 12' ' ' ARG . . . -64.37 -45.3 88.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.863 HG12 HG12 ' B' ' 10' ' ' VAL . 80.9 t -72.58 -25.06 22.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 2.0 ttt180 -71.33 -40.38 70.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.432 1.083 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . 0.444 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -78.71 -27.62 45.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.264 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.444 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -78.57 -38.56 39.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.334 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.802 HD11 ' HD2' ' B' ' 13' ' ' LYS . 0.1 OUTLIER -68.78 -48.42 71.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttp180 -63.7 -45.44 89.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.342 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.1 t -58.57 -50.03 75.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 0.0 109.985 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 77.8 mt -57.42 -38.82 74.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.435 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 1.3 tt0 -57.65 -48.89 78.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -58.99 -45.59 90.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.57 ' HG2' HD22 ' A' ' 24' ' ' LEU . 37.0 tt0 -64.83 -32.54 74.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.551 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -62.22 -47.63 83.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -76.01 -23.42 55.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.47 -45.33 46.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.99 ' O ' HG13 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -79.6 -36.8 37.5 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.46 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 55.4 tt0 -62.3 -45.6 92.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.285 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 -75.74 -33.45 60.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.447 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 3.8 tp10 -63.93 -53.73 45.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 1.079 HG12 ' CG2' ' B' ' 28' ' ' VAL . 3.9 m -60.14 -54.47 34.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.535 ' N ' HG23 ' A' ' 28' ' ' VAL . . . -41.97 -58.62 2.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.332 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.9 ttt85 -64.07 -25.54 68.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.932 ' HG ' HD21 ' B' ' 31' ' ' LEU . 0.9 OUTLIER -73.39 -67.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.554 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.0 OUTLIER -51.46 -25.77 7.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 109.238 -179.93 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.72 -43.62 22.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 tt -71.57 -53.87 12.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.662 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 16.5 m . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.863 HG12 HG12 ' A' ' 10' ' ' VAL . 64.2 t . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.452 ' O ' HG22 ' B' ' 14' ' ' ILE . 9.3 ttt180 -74.75 -34.25 62.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.558 1.161 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -77.01 -28.86 55.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.261 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . 0.802 ' HD2' HD11 ' A' ' 14' ' ' ILE . 2.7 tmtp? -77.13 -40.72 44.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.601 1.188 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.48 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -68.33 -53.45 28.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . 0.48 ' N ' HG23 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -57.24 -46.81 82.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 110.337 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 31.5 m -59.22 -54.02 51.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.961 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . 0.437 HD22 ' HA ' ' B' ' 17' ' ' LEU . 0.2 OUTLIER -56.41 -40.87 75.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -53.71 -48.65 69.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.338 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . 0.4 ' O ' ' HB2' ' B' ' 23' ' ' HIS . 34.6 mt-10 -60.36 -44.65 95.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.423 ' CD ' ' OD1' ' A' ' 21' ' ' ASN . 6.6 tt0 -64.76 -34.76 79.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.551 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 3.6 m-80 -60.5 -48.94 79.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.414 1.071 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -71.92 -24.7 61.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 110.97 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.49 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 0.1 OUTLIER -79.43 -34.82 41.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.604 -179.947 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.403 ' HB3' ' HB3' ' A' ' 24' ' ' LEU . 6.6 mt -80.76 -29.25 36.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.6 1.187 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 16.8 tt0 -73.52 -46.06 49.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 87.8 m-20 -75.09 -32.59 61.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . 0.49 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 9.1 tt0 -66.68 -50.69 62.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.417 1.073 . . . . 0.0 110.259 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 1.079 ' CG2' HG12 ' A' ' 28' ' ' VAL . 0.6 OUTLIER -61.55 -46.26 96.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.58 1.175 . . . . 0.0 109.271 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.445 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -49.63 -62.2 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 34.1 ttt180 -63.37 -24.85 68.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 110.266 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 0.932 HD21 ' HG ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -70.97 -29.87 65.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.776 ' HG2' HD21 ' A' ' 31' ' ' LEU . 1.3 mttm -79.68 -56.82 4.02 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.562 1.164 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.8 ttpp -53.06 -57.39 10.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.5 tt -44.55 -36.24 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 0.662 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 43.9 t . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.519 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 7.2 tp . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.227 -0.657 . . . . 0.0 109.227 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -74.95 -43.16 55.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.21 -43.92 85.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.859 HG12 HG12 ' B' ' 10' ' ' VAL . 96.1 t -74.41 -26.4 20.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.519 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -71.34 -35.5 71.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.9 ttt180 -79.56 -34.79 40.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.489 1.118 . . . . 0.0 110.297 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.413 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -74.55 -39.88 62.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.536 HG23 ' N ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -66.39 -55.52 18.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.536 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -57.82 -45.67 85.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.1 t -59.71 -55.79 29.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.564 1.165 . . . . 0.0 110.027 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.465 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 85.1 mt -54.05 -40.97 67.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -55.06 -48.16 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.092 . . . . 0.0 110.243 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -60.61 -40.68 92.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . 0.92 ' HG3' HD13 ' A' ' 24' ' ' LEU . 12.6 tt0 -70.2 -31.59 69.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.355 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.0 m-80 -62.44 -47.92 81.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -78.04 -22.94 48.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 110.947 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.48 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 12.6 t-160 -76.61 -41.8 44.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.561 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.92 HD13 ' HG3' ' A' ' 20' ' ' GLN . 6.5 mp -79.55 -30.1 41.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 55.0 tt0 -69.82 -43.72 71.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.233 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -80.56 -26.05 38.19 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.39 1.056 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.48 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 31.0 tt0 -75.57 -40.29 56.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' VAL . . . . . 0.923 HG23 HG23 ' B' ' 28' ' ' VAL . 1.4 p -75.18 -47.52 35.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . 0.456 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.8 -49.3 77.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.322 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' A' ' 27' ' ' GLU . 29.0 ptt180 -63.56 -35.4 80.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.601 1.188 . . . . 0.0 110.3 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.678 HD21 ' HB3' ' B' ' 32' ' ' LYS . 0.2 OUTLIER -59.92 -65.09 0.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.587 ' HE2' HD21 ' B' ' 31' ' ' LEU . 0.6 OUTLIER -48.85 -36.52 17.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 5.3 tttt -65.34 -66.73 0.51 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.29 -50.99 20.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . 0.606 HG21 ' CB ' ' B' ' 35' ' ' VAL . 2.4 t . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 10' ' ' VAL . . . . . 0.859 HG12 HG12 ' A' ' 10' ' ' VAL . 55.3 t . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.659 ' O ' HG22 ' B' ' 14' ' ' ILE . 19.7 ttt85 -68.15 -53.55 24.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.257 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -65.39 -23.64 67.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.83 -43.9 28.98 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 14' ' ' ILE . . . . . 0.659 HG22 ' O ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -68.05 -44.55 84.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -40.11 88.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 110.24 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 26.3 t -67.32 -50.98 57.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 17' ' ' LEU . . . . . . . . . . . . . 82.3 mt -57.1 -36.1 70.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -62.39 -52.43 63.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 56.2 mt-10 -56.42 -41.13 75.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.834 ' HG3' HD13 ' B' ' 24' ' ' LEU . 15.9 tt0 -68.3 -36.04 78.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.452 1.095 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -59.05 -44.22 91.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 22' ' ' TYR . . . . . 0.424 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.6 OUTLIER -78.33 -24.06 46.75 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 110.955 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.29 -45.14 41.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.568 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 24' ' ' LEU . . . . . 0.834 HD13 ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -79.06 -26.79 43.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.113 . . . . 0.0 109.264 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 25' ' ' GLU . . . . . 0.424 ' CB ' ' O ' ' B' ' 21' ' ' ASN . 35.6 tt0 -68.61 -45.77 71.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 26' ' ' ASN . . . . . 0.424 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 81.4 m-20 -76.56 -32.86 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -67.93 -49.74 60.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.507 1.13 . . . . 0.0 110.306 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 28' ' ' VAL . . . . . 0.923 HG23 HG23 ' A' ' 28' ' ' VAL . 2.0 p -61.76 -50.11 81.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 29' ' ' ALA . . . . . 0.485 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -48.77 -54.63 14.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 9.3 ttt85 -65.81 -24.8 66.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 31' ' ' LEU . . . . . 0.65 HD22 HG22 ' A' ' 28' ' ' VAL . 17.3 tp -69.27 -66.47 0.58 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 32' ' ' LYS . . . . . 0.705 ' CE ' HG22 ' B' ' 28' ' ' VAL . 0.5 OUTLIER -51.27 -27.01 8.21 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.405 1.066 . . . . 0.0 109.282 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 6.4 ttmt -78.28 -43.78 27.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.8 tt -67.87 -53.21 28.45 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 35' ' ' VAL . . . . . 0.606 ' CB ' HG21 ' A' ' 35' ' ' VAL . 24.1 m . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.381 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.585 ' H2 ' ' CA ' ' B' ' 6' ' ' SER . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . 56.86 168.26 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 0.739 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.498 ' O ' ' CB ' ' A' ' 4' ' ' SER . . . 144.33 -100.8 0.24 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.514 1.134 . . . . 0.0 111.021 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 3' ' ' GLY . 0.3 OUTLIER 85.8 73.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 0.787 . . . . 0.0 109.988 179.952 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.09 108.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 110.01 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.441 ' O ' ' N ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER 63.11 14.46 7.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.974 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.581 HD11 ' CB ' ' B' ' 5' ' ' SER . 6.7 tp -45.68 -30.12 1.47 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.401 ' CG ' ' N ' ' A' ' 9' ' ' ALA . 8.4 pt-20 -75.28 -40.83 58.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.341 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 6' ' ' SER . . . -66.97 -45.84 76.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.565 HG13 HG11 ' B' ' 10' ' ' VAL . 0.4 OUTLIER -71.52 -39.19 70.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.548 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.1 ttt-85 -61.84 -32.87 73.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.32 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.4 ttt85 -80.3 -32.98 37.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.297 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.495 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -72.52 -33.55 66.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.596 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -76.0 -47.82 30.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.66 -41.17 98.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.287 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.4 m -67.74 -56.21 10.15 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 110.029 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.479 HD22 ' CG ' ' B' ' 21' ' ' ASN . 81.8 mt -53.62 -38.25 63.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.331 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -60.4 -50.91 71.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.29 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 6.2 mm-40 -58.95 -39.81 82.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.42 1.075 . . . . 0.0 110.351 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.41 ' CD ' ' OD1' ' B' ' 21' ' ' ASN . 42.3 tt0 -69.27 -32.5 71.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.6 OUTLIER -64.01 -47.17 81.35 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -75.8 -24.34 55.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 111.0 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.3 m-70 -75.32 -44.04 47.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.469 1.106 . . . . 0.0 109.613 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.515 ' O ' HD22 ' B' ' 24' ' ' LEU . 3.1 mp -79.34 -28.33 42.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.0 tt0 -68.9 -46.91 67.13 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 72.5 m-20 -76.44 -31.38 57.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.46 1.1 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -69.06 -59.33 3.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 110.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' B' ' 28' ' ' VAL . 0.4 OUTLIER -56.11 -52.43 50.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.542 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -46.78 -64.33 0.8 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 1.9 ttt85 -55.88 -24.1 35.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.239 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.624 ' O ' HG22 ' A' ' 35' ' ' VAL . 3.0 tp -69.98 -60.88 2.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.564 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.4 OUTLIER -49.69 -33.15 14.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -79.38 -30.37 42.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.439 ' N ' ' O ' ' A' ' 31' ' ' LEU . 4.2 tt -79.5 -51.13 9.73 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.771 ' HB ' HG11 ' B' ' 35' ' ' VAL . 31.2 m -55.89 -58.25 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.563 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 31.38 39.36 0.04 OUTLIER Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.467 1.105 . . . . 0.0 110.967 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.471 ' N ' ' O ' ' A' ' 35' ' ' VAL . 2.5 pp20? -71.21 -168.53 0.31 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.502 0.766 . . . . 0.0 110.309 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 5.2 tpt180 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 110.311 179.991 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.33 58.36 0.97 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 0.738 . . . . 0.0 109.274 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . 0.418 ' O ' ' CB ' ' B' ' 4' ' ' SER . . . -174.9 -179.32 45.4 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 111.074 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . 0.418 ' CB ' ' O ' ' B' ' 3' ' ' GLY . 0.3 OUTLIER 79.35 136.16 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 0.779 . . . . 0.0 109.988 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . 0.581 ' CB ' HD11 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -145.02 37.21 1.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 110.021 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 0.992 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.0 OUTLIER 54.25 104.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 0.0 110.004 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.471 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 8.4 tp -79.5 -40.87 28.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -71.89 -40.31 68.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 0.0 110.309 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . 0.992 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -66.71 -47.4 72.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.565 HG11 HG13 ' A' ' 10' ' ' VAL . 76.9 t -72.54 -25.11 22.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.586 ' O ' HG22 ' B' ' 14' ' ' ILE . 5.0 ttm180 -68.2 -42.79 79.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.315 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . 0.484 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 1.2 ptp180 -78.08 -24.94 47.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . 0.488 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.6 OUTLIER -79.46 -36.18 39.21 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.745 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -70.38 -46.14 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.327 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . 0.437 ' CZ ' ' HB3' ' B' ' 15' ' ' ARG . 1.6 ttp-105 -66.51 -46.39 76.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.337 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 47.0 t -62.69 -53.1 59.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 109.984 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.433 ' CD2' ' OD1' ' A' ' 21' ' ' ASN . 64.7 mt -55.84 -41.39 74.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -55.11 -50.21 69.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.11 . . . . 0.0 110.265 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -58.3 -41.88 85.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.303 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.432 ' HG2' ' ND2' ' A' ' 21' ' ' ASN . 14.6 tt0 -69.26 -32.9 72.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.507 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.7 m-80 -61.34 -44.53 97.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.12 . . . . 0.0 109.262 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . 0.454 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.1 OUTLIER -79.15 -24.32 43.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 110.996 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -76.56 -41.43 46.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.628 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.613 HD21 HG11 ' A' ' 28' ' ' VAL . 0.6 OUTLIER -79.74 -30.74 40.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -68.31 -42.87 78.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 110.306 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . 0.454 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 64.8 m-20 -79.34 -29.25 42.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -69.33 -46.55 66.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.305 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -69.89 -45.39 77.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.44 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -57.78 -55.7 31.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.308 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -26.27 68.4 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.251 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 0.925 ' O ' HG23 ' B' ' 35' ' ' VAL . 13.5 tp -63.3 -49.55 73.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.334 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.516 ' HG2' HD21 ' A' ' 31' ' ' LEU . 1.7 mttm -63.47 -51.63 64.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.289 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttpt -53.19 -42.11 65.95 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.137 . . . . 0.0 109.306 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.2 tp -68.16 -37.15 80.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.304 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 0.925 HG23 ' O ' ' B' ' 31' ' ' LEU . 60.5 t -80.03 -81.91 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.475 ' N ' ' O ' ' B' ' 32' ' ' LYS . . . 41.87 43.67 4.29 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.487 1.117 . . . . 0.0 111.017 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -65.99 -166.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 0.775 . . . . 0.0 110.346 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 1.1 ttt-85 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.258 179.958 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -152.57 -75.87 0.13 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.521 0.777 . . . . 0.0 109.31 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 169.01 -65.25 0.18 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 73.23 81.02 0.13 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 0.754 . . . . 0.0 109.953 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.418 ' C ' ' OG ' ' A' ' 6' ' ' SER . 3.9 m 74.94 122.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 110.002 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.418 ' OG ' ' C ' ' A' ' 5' ' ' SER . 0.0 OUTLIER 172.16 110.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.965 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.621 ' CD2' HD12 ' B' ' 7' ' ' LEU . 0.2 OUTLIER -70.51 -28.63 65.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.493 1.121 . . . . 0.0 109.33 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 12.3 pt-20 -72.44 -48.13 43.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.541 1.151 . . . . 0.0 110.353 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.9 -46.1 75.94 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.406 1.066 . . . . 0.0 109.293 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.531 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -65.47 -39.74 86.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.545 1.153 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.543 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 3.0 ttt180 -62.98 -37.2 86.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 tmt_? -78.21 -25.39 46.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 1.096 . . . . 0.0 110.239 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.842 ' HD3' HD11 ' B' ' 14' ' ' ILE . 3.1 tttt -79.31 -37.73 36.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.749 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -69.87 -46.98 72.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.313 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.9 ttp85 -64.5 -46.53 82.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 1.109 . . . . 0.0 110.313 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.2 m -60.6 -49.56 77.03 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.569 1.168 . . . . 0.0 109.923 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.404 ' HB3' ' HB3' ' B' ' 17' ' ' LEU . 63.9 mt -57.18 -38.97 74.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.517 ' HA ' HD12 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -56.8 -59.83 4.45 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 0.0 110.355 179.918 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -50.39 -44.23 54.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 110.289 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.82 ' HG3' HD12 ' A' ' 24' ' ' LEU . 12.3 tt0 -61.82 -46.47 89.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 110.252 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.618 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -49.92 -44.65 50.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 1.3 m-85 -77.33 -22.73 51.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.995 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.8 t-160 -74.22 -45.78 45.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.589 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.82 HD12 ' HG3' ' A' ' 20' ' ' GLN . 2.1 mt -79.78 -28.78 40.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 109.264 -179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 51.2 tt0 -68.85 -44.76 72.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 89.4 m-20 -78.37 -31.47 48.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.125 . . . . 0.0 109.352 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.424 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 1.4 tp10 -69.34 -52.47 26.91 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 110.223 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 0.786 HG22 HD22 ' B' ' 31' ' ' LEU . 1.2 p -61.29 -51.04 77.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.231 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.518 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.36 -55.65 12.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.293 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.2 ttt-85 -63.67 -25.91 68.43 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 110.311 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.947 HD21 ' HB3' ' B' ' 32' ' ' LYS . 1.5 tp -72.25 -32.8 67.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.115 . . . . 0.0 109.309 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.636 ' HG3' HD21 ' B' ' 31' ' ' LEU . 2.8 mttm -75.38 -37.83 60.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.17 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -76.16 -32.46 59.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.3 tp -74.64 -45.18 46.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.966 HG11 HG21 ' B' ' 35' ' ' VAL . 34.0 m -68.15 -51.82 44.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.509 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 37.69 29.72 0.05 OUTLIER Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.492 1.12 . . . . 0.0 110.999 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.471 ' HB3' ' CG ' ' B' ' 37' ' ' GLU . 0.8 OUTLIER -61.04 -173.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 0.763 . . . . 0.0 110.287 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 110.363 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.987 -0.845 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -44.32 156.43 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 0.741 . . . . 0.0 109.255 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -93.82 -14.89 51.31 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.503 1.127 . . . . 0.0 110.957 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . 0.596 ' HB3' HD23 ' A' ' 7' ' ' LEU . 22.0 t -145.44 -73.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 0.729 . . . . 0.0 110.002 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 12.1 p -142.94 -94.66 0.12 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.111 . . . . 0.0 109.964 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 0.775 ' O ' HG23 ' B' ' 10' ' ' VAL . 0.6 OUTLIER -96.55 15.47 21.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.017 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.621 HD12 ' CD2' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -39.39 -35.1 0.24 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.354 179.93 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -72.6 -47.35 48.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.469 1.106 . . . . 0.0 110.362 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' B' ' 6' ' ' SER . . . -65.92 -42.1 90.55 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.775 HG23 ' O ' ' B' ' 6' ' ' SER . 1.8 t -74.25 -28.25 22.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.411 1.069 . . . . 0.0 109.338 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.58 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 0.0 OUTLIER -71.06 -35.76 72.03 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.53 1.144 . . . . 0.0 110.246 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . 0.413 ' O ' ' CB ' ' B' ' 16' ' ' SER . 2.6 ttt180 -79.75 -32.1 41.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.325 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 1.8 tttt -76.63 -38.27 54.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.379 1.05 . . . . 0.0 109.336 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.842 HD11 ' HD3' ' A' ' 13' ' ' LYS . 0.1 OUTLIER -69.08 -54.18 21.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 180.0 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . 0.5 ' N ' HG23 ' B' ' 14' ' ' ILE . 6.1 ptt180 -59.7 -42.33 92.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.237 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . 0.477 ' N ' ' CG ' ' B' ' 15' ' ' ARG . 20.4 m -62.34 -56.1 21.62 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.002 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.618 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -56.63 -39.03 72.94 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -55.05 -48.89 72.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 110.335 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 51.3 mt-10 -59.23 -43.24 92.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 110.27 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.839 ' HG3' HD13 ' B' ' 24' ' ' LEU . 13.3 tt0 -67.67 -33.01 74.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.135 . . . . 0.0 110.362 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.547 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 2.8 m-80 -61.17 -46.98 88.29 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -76.46 -23.82 53.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 111.018 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -76.76 -41.21 45.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.17 . . . . 0.0 109.64 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.839 HD13 ' HG3' ' B' ' 20' ' ' GLN . 10.0 mp -81.02 -26.71 36.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.155 . . . . 0.0 109.375 179.924 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . 0.614 ' HA ' HD22 ' A' ' 24' ' ' LEU . 37.7 tt0 -74.02 -41.25 62.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 110.265 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . 0.466 ' O ' ' HB2' ' B' ' 30' ' ' ARG . 76.2 m-20 -79.23 -33.89 43.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.282 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.73 -44.64 77.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 0.614 HG23 HG23 ' A' ' 28' ' ' VAL . 3.4 p -67.46 -49.78 68.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.468 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -53.0 -52.33 58.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . 0.466 ' HB2' ' O ' ' B' ' 26' ' ' ASN . 3.7 ttt180 -67.55 -24.04 65.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 0.786 HD22 HG22 ' A' ' 28' ' ' VAL . 13.4 tp -70.86 -64.09 0.97 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.947 ' HB3' HD21 ' A' ' 31' ' ' LEU . 1.1 ptpm? -50.68 -35.31 30.38 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.468 1.105 . . . . 0.0 109.372 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.14 -64.13 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -49.22 -53.79 19.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 0.966 HG21 HG11 ' A' ' 35' ' ' VAL . 6.5 m -57.88 -54.41 32.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.561 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 35.56 33.78 0.05 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.442 1.089 . . . . 0.0 111.02 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . 0.471 ' CG ' ' HB3' ' A' ' 37' ' ' GLU . 1.9 mm-40 -71.08 -163.3 0.08 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.419 0.717 . . . . 0.0 110.271 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.228 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.026 -0.829 . . . . 0.0 111.026 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -178.71 -177.61 0.53 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 0.787 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 172.24 125.34 0.82 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.511 1.132 . . . . 0.0 110.967 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 172.81 143.5 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 0.774 . . . . 0.0 109.968 179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.714 ' O ' HG23 ' A' ' 10' ' ' VAL . 69.3 p -53.49 -100.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.58 1.175 . . . . 0.0 110.055 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.908 ' HB2' ' HB3' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 66.56 121.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.039 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.463 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 21.1 tp -79.23 -35.1 42.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.57 1.169 . . . . 0.0 109.303 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -74.28 -42.93 58.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.908 ' HB3' ' HB2' ' A' ' 6' ' ' SER . . . -66.61 -44.93 80.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.274 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.714 HG23 ' O ' ' A' ' 5' ' ' SER . 53.8 t -72.25 -27.34 26.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.463 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -69.88 -38.65 76.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 110.284 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.423 ' O ' ' CB ' ' A' ' 16' ' ' SER . 3.0 tmt_? -79.5 -28.95 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 110.271 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.585 ' O ' HD12 ' A' ' 17' ' ' LEU . 0.0 OUTLIER -77.62 -38.08 48.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.093 . . . . 0.0 109.233 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.538 ' CG1' ' HB3' ' B' ' 13' ' ' LYS . 0.0 OUTLIER -68.17 -51.84 44.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.235 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.472 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -63.16 -43.82 97.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.12 . . . . 0.0 110.28 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 45.9 t -64.02 -43.81 94.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 110.046 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.625 HD22 ' HA ' ' B' ' 18' ' ' GLN . 16.6 mt -63.96 -40.66 96.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.47 -50.3 72.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.28 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.407 ' O ' ' CG ' ' A' ' 23' ' ' HIS . 18.8 mt-10 -59.92 -41.29 91.43 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 110.335 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.886 ' HG3' HD12 ' A' ' 24' ' ' LEU . 23.4 tt0 -68.72 -31.3 70.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 110.302 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 2.6 m-80 -63.39 -46.86 84.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.402 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 16.2 m-85 -76.46 -23.71 53.87 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.163 . . . . 0.0 110.958 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.407 ' CG ' ' O ' ' A' ' 19' ' ' GLU . 49.1 m170 -78.55 -40.62 34.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.399 1.062 . . . . 0.0 109.577 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.886 HD12 ' HG3' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -80.84 -26.73 36.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.244 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.488 ' HA ' HD22 ' B' ' 24' ' ' LEU . 64.5 tt0 -74.6 -43.49 55.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.402 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 73.4 m-20 -77.07 -31.29 55.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 25.8 tt0 -70.92 -50.44 34.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.474 1.109 . . . . 0.0 110.318 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 0.642 HG23 HG23 ' B' ' 28' ' ' VAL . 3.1 p -61.17 -50.76 79.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.574 1.171 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -51.97 -53.02 46.27 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.268 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 8.0 ttt85 -64.09 -26.67 68.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 110.293 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.737 ' O ' HG13 ' A' ' 35' ' ' VAL . 2.1 tp -71.25 -62.86 1.25 Allowed 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.365 1.041 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.731 ' HB3' HD21 ' B' ' 31' ' ' LEU . 1.4 ptpm? -52.95 -25.97 13.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.207 -179.896 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.28 -45.92 18.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.287 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.54 -51.69 47.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.553 1.158 . . . . 0.0 109.316 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.737 HG13 ' O ' ' A' ' 31' ' ' LEU . 11.6 m -47.26 -53.45 3.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.538 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 70.26 -55.86 0.86 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.53 1.144 . . . . 0.0 111.022 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -55.94 -168.31 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 0.722 . . . . 0.0 110.341 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.844 ' HD3' HD12 ' B' ' 34' ' ' LEU . 4.5 tpt180 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.927 0 N-CA-C 111.02 -0.832 . . . . 0.0 111.02 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 63.49 170.93 0.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 0.753 . . . . 0.0 109.331 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -146.58 -171.83 16.29 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.482 1.113 . . . . 0.0 110.976 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 54.45 -176.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 110.02 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.17 69.1 1.39 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 110.034 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 0.515 ' HB3' HG23 ' B' ' 10' ' ' VAL . 0.6 OUTLIER 62.06 15.08 7.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.002 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.575 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 7.9 tt -42.2 -35.69 1.01 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.439 1.087 . . . . 0.0 109.349 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 -72.06 -42.75 65.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.608 1.192 . . . . 0.0 110.351 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . 0.478 ' N ' ' O ' ' B' ' 6' ' ' SER . . . -70.04 -45.82 66.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.299 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.585 HG12 HG12 ' A' ' 10' ' ' VAL . 21.9 t -70.78 -24.95 25.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.495 1.122 . . . . 0.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.627 ' O ' HG22 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -73.07 -41.71 63.82 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.457 1.098 . . . . 0.0 110.315 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 21.5 ptt180 -76.46 -25.37 54.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.572 1.17 . . . . 0.0 110.299 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . 0.538 ' HB3' ' CG1' ' A' ' 14' ' ' ILE . 0.0 OUTLIER -77.21 -37.67 52.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 109.275 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.732 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -70.52 -43.33 77.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.569 1.168 . . . . 0.0 109.25 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -42.4 71.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.078 . . . . 0.0 110.318 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 27.5 t -66.62 -54.5 22.71 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 110.02 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.409 ' HG ' ' O ' ' B' ' 13' ' ' LYS . 91.8 mt -56.48 -39.11 72.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . 0.625 ' HA ' HD22 ' A' ' 17' ' ' LEU . 1.9 tt0 -57.03 -58.81 6.55 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.558 1.161 . . . . 0.0 110.269 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . 0.418 ' HB3' ' CE1' ' B' ' 23' ' ' HIS . 8.2 mt-10 -53.25 -42.71 66.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.608 ' CG ' HD12 ' B' ' 24' ' ' LEU . 26.7 tt0 -62.9 -40.53 97.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.408 1.067 . . . . 0.0 110.279 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.537 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.6 OUTLIER -57.71 -42.51 83.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . 0.407 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.2 OUTLIER -77.71 -22.59 50.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 1.12 . . . . 0.0 110.982 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.499 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 23.5 m170 -75.77 -42.94 48.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 0.0 109.595 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.608 HD12 ' CG ' ' B' ' 20' ' ' GLN . 1.9 mt -80.88 -28.31 36.0 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 tt0 -69.29 -46.0 68.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 110.308 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . 0.407 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 76.8 m-20 -79.16 -31.05 43.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.416 1.073 . . . . 0.0 109.314 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . 0.499 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 1.2 tt0 -70.39 -49.28 50.64 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.541 1.15 . . . . 0.0 110.349 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 0.642 HG23 HG23 ' A' ' 28' ' ' VAL . 3.8 p -65.28 -51.16 68.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.919 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.486 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -51.57 -47.43 63.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 74.1 ttt-85 -69.49 -27.67 65.4 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.574 1.171 . . . . 0.0 110.301 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 0.731 HD21 ' HB3' ' A' ' 32' ' ' LYS . 0.2 OUTLIER -65.89 -62.64 1.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.342 179.914 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.467 ' NZ ' ' CD2' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -51.98 -40.16 60.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.298 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -61.49 -63.21 1.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.27 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.844 HD12 ' HD3' ' A' ' 38' ' ' ARG . 0.9 OUTLIER -50.71 -51.21 51.81 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 0.654 HG21 HG11 ' A' ' 35' ' ' VAL . 8.9 t -48.29 -73.79 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.511 ' C ' ' O ' ' B' ' 35' ' ' VAL . . . 28.2 44.63 0.04 OUTLIER Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.512 1.133 . . . . 0.0 111.038 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . 0.456 ' N ' ' O ' ' B' ' 35' ' ' VAL . 0.9 OUTLIER -113.62 -170.24 1.66 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.365 0.685 . . . . 0.0 110.299 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.101 . . . . 0.0 110.287 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.75 -67.26 0.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.414 0.714 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -140.09 52.33 0.71 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.504 1.127 . . . . 0.0 111.01 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -145.79 162.77 36.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.421 0.718 . . . . 0.0 110.077 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.482 ' O ' ' CB ' ' A' ' 6' ' ' SER . 45.4 m -144.33 -61.52 0.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.438 1.086 . . . . 0.0 109.938 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.746 ' HB3' ' HB3' ' A' ' 9' ' ' ALA . 4.8 t 84.58 138.53 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 109.925 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.431 ' C ' HD13 ' A' ' 7' ' ' LEU . 3.1 tm? -82.34 -35.41 27.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.118 . . . . 0.0 109.256 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -72.78 -47.5 46.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 110.313 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.746 ' HB3' ' HB3' ' A' ' 6' ' ' SER . . . -60.85 -47.12 87.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.27 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.635 ' CG1' HG12 ' B' ' 10' ' ' VAL . 3.0 t -70.54 -27.69 32.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.552 ' O ' HG22 ' A' ' 14' ' ' ILE . 19.1 ttt-85 -67.97 -41.25 82.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.571 1.169 . . . . 0.0 110.367 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.496 ' CZ ' ' HA ' ' A' ' 9' ' ' ALA . 6.9 ptt-85 -78.09 -26.45 48.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 110.279 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.462 ' HB3' ' CG1' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -77.85 -37.51 48.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.552 HG22 ' O ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.15 -46.8 71.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.241 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.15 -40.98 82.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.423 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 28.2 m -65.12 -52.05 57.66 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.549 1.155 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.509 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 69.9 mt -60.08 -40.44 89.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.43 1.081 . . . . 0.0 109.299 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.758 ' HA ' HD22 ' B' ' 17' ' ' LEU . 11.8 tt0 -54.33 -54.95 33.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.525 1.141 . . . . 0.0 110.296 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.1 mt-10 -57.83 -40.72 80.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.572 ' HG3' HD12 ' A' ' 24' ' ' LEU . 12.1 tt0 -65.68 -37.33 86.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.527 1.142 . . . . 0.0 110.331 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.6 m-80 -59.26 -47.05 86.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.492 1.12 . . . . 0.0 109.357 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . 0.46 ' O ' ' ND2' ' A' ' 26' ' ' ASN . 6.7 m-85 -74.88 -22.7 58.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.996 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.507 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 10.1 t-80 -75.17 -41.9 57.11 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.57 1.169 . . . . 0.0 109.601 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.572 HD12 ' HG3' ' A' ' 20' ' ' GLN . 6.5 mt -80.27 -30.07 38.37 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.245 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -68.53 -45.03 73.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.462 1.101 . . . . 0.0 110.24 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.46 ' ND2' ' O ' ' A' ' 22' ' ' TYR . 87.3 m-20 -79.72 -31.9 41.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.42 1.075 . . . . 0.0 109.273 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.509 ' OE1' HD23 ' A' ' 24' ' ' LEU . 1.5 tt0 -68.84 -46.65 68.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.545 1.153 . . . . 0.0 110.272 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 0.972 ' CG2' HG12 ' B' ' 28' ' ' VAL . 1.1 p -67.08 -49.88 69.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.444 1.09 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.494 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -49.81 -49.29 49.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.282 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.1 ttt180 -73.25 -22.95 60.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.575 1.172 . . . . 0.0 110.334 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.917 ' O ' HG23 ' A' ' 35' ' ' VAL . 32.3 tp -65.62 -66.93 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 109.306 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.628 ' HB3' HD21 ' B' ' 31' ' ' LEU . 0.0 OUTLIER -60.62 -38.18 83.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.465 ' N ' ' HG2' ' A' ' 32' ' ' LYS . 4.8 ttmt -56.95 -63.44 1.21 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.565 1.166 . . . . 0.0 109.306 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.441 HD13 ' O ' ' A' ' 34' ' ' LEU . 0.3 OUTLIER -54.55 -43.07 71.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 109.323 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.917 HG23 ' O ' ' A' ' 31' ' ' LEU . 76.8 t -55.34 -69.04 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.5 ' C ' ' O ' ' A' ' 35' ' ' VAL . . . 28.14 47.17 0.06 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.544 1.152 . . . . 0.0 110.939 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.473 ' CD ' ' N ' ' A' ' 38' ' ' ARG . 0.0 OUTLIER -83.1 -164.83 0.94 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 0.752 . . . . 0.0 110.285 179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.473 ' N ' ' CD ' ' A' ' 37' ' ' GLU . 2.4 ttt180 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.254 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 58.63 161.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.513 0.772 . . . . 0.0 109.311 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -173.96 -67.0 0.05 OUTLIER Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.466 1.104 . . . . 0.0 110.989 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 24.2 p 57.04 69.37 0.75 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.461 0.742 . . . . 0.0 110.021 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 3.3 m 67.04 110.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 110.0 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 0.82 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.0 OUTLIER -170.35 105.57 0.3 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 110.026 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.529 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.0 OUTLIER -80.05 -34.48 38.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.589 1.181 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.08 -42.84 65.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.405 1.066 . . . . 0.0 110.222 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . 0.82 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -69.18 -46.75 66.72 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 0.0 109.359 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.635 HG12 ' CG1' ' A' ' 10' ' ' VAL . 53.5 t -69.59 -26.49 31.05 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 0.0 109.309 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.613 ' O ' HG22 ' B' ' 14' ' ' ILE . 26.9 ttm180 -69.04 -43.96 73.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 110.268 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . 0.449 ' HG3' ' N ' ' B' ' 13' ' ' LYS . 3.7 ptp180 -74.96 -24.7 58.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.428 1.08 . . . . 0.0 110.318 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . 0.677 ' O ' HD12 ' B' ' 17' ' ' LEU . 0.0 OUTLIER -78.02 -40.17 39.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.398 1.061 . . . . 0.0 109.313 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.635 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.0 OUTLIER -67.79 -44.62 85.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.318 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 20.3 ttt180 -70.56 -41.17 72.8 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . 0.449 ' CB ' ' O ' ' B' ' 12' ' ' ARG . 25.8 m -64.9 -46.53 81.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.457 1.098 . . . . 0.0 110.05 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.758 HD22 ' HA ' ' A' ' 18' ' ' GLN . 8.1 mt -61.44 -40.62 95.12 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.438 1.086 . . . . 0.0 109.361 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.65 -47.04 85.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 42.9 mt-10 -59.58 -44.55 93.29 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.578 1.174 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.612 ' HG2' HD22 ' B' ' 24' ' ' LEU . 35.7 tt0 -68.58 -28.74 67.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.294 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.552 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -64.35 -46.02 85.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.106 . . . . 0.0 109.227 -179.932 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 7.3 m-85 -78.47 -24.81 45.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 111.058 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.64 -44.73 49.01 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 109.586 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.867 ' O ' HG13 ' B' ' 28' ' ' VAL . 1.5 mp -76.77 -37.46 55.84 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . 0.4 ' O ' HG22 ' B' ' 28' ' ' VAL . 26.9 tt0 -60.31 -46.02 91.36 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 83.2 m-20 -73.8 -31.6 63.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.155 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.67 -56.2 15.26 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 0.972 HG12 ' CG2' ' A' ' 28' ' ' VAL . 3.7 m -57.76 -54.49 30.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.537 ' N ' HG23 ' B' ' 28' ' ' VAL . . . -42.83 -61.68 1.2 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 30.5 ttt180 -58.86 -26.14 63.95 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 110.284 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 0.86 HD12 HG13 ' B' ' 35' ' ' VAL . 0.2 OUTLIER -68.72 -58.29 4.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 -179.937 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.736 ' HG3' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -53.72 -28.74 35.79 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.579 1.174 . . . . 0.0 109.25 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.51 -37.39 36.8 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.488 1.118 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.78 -51.19 14.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 0.86 HG13 HD12 ' B' ' 31' ' ' LEU . 17.9 m -48.66 -54.66 4.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.163 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.568 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 40.73 29.75 0.29 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -127.42 -167.84 1.8 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.482 0.754 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 4.4 ttp85 . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.49 1.118 . . . . 0.0 110.34 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 N-CA-C 111.052 -0.819 . . . . 0.0 111.052 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -145.54 83.84 1.67 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 0.766 . . . . 0.0 109.296 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -134.62 63.2 0.61 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.468 1.105 . . . . 0.0 111.006 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 16.0 p -119.73 144.41 47.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 0.0 109.986 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.436 ' C ' ' OG ' ' A' ' 6' ' ' SER . 5.6 m -111.85 -52.78 2.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.985 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.436 ' OG ' ' C ' ' A' ' 5' ' ' SER . 0.0 OUTLIER 172.44 117.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.01 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.867 ' N ' HD13 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -82.45 -25.68 33.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.434 1.084 . . . . 0.0 109.3 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -72.17 -42.39 65.94 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.23 -44.07 60.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.398 1.061 . . . . 0.0 109.301 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.633 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -67.15 -39.12 82.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.537 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 38.7 ttt85 -66.27 -35.78 81.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.444 1.09 . . . . 0.0 110.295 -179.911 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -77.85 -26.22 49.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 110.3 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.562 ' O ' HD23 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.31 -39.9 31.7 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 109.261 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.607 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -67.73 -50.21 62.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.439 ' N ' HG23 ' A' ' 14' ' ' ILE . 3.4 ttt180 -61.67 -46.76 88.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.169 . . . . 0.0 110.256 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.4 m -60.45 -53.54 56.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.01 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.814 HD13 ' OD1' ' B' ' 21' ' ' ASN . 1.0 OUTLIER -55.09 -42.6 73.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 109.279 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -53.97 -45.39 71.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.346 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 50.0 mt-10 -61.36 -47.1 87.44 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.562 1.164 . . . . 0.0 110.28 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.586 HE21 HD12 ' A' ' 24' ' ' LEU . 17.7 tt0 -64.14 -32.56 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 110.317 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.562 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.3 m-80 -62.24 -49.29 76.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.265 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.5 m-85 -71.98 -24.27 61.56 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.473 1.108 . . . . 0.0 111.037 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.2 t-80 -78.41 -40.16 36.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.572 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.586 HD12 HE21 ' A' ' 20' ' ' GLN . 0.6 OUTLIER -79.61 -30.33 41.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.563 ' HA ' HD22 ' B' ' 24' ' ' LEU . 25.1 tt0 -71.06 -46.96 60.99 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.279 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 69.7 m-20 -72.36 -30.48 64.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.413 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 0.7 OUTLIER -68.62 -58.83 3.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.16 . . . . 0.0 110.292 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -54.65 -43.17 64.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -57.17 -69.21 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.607 1.192 . . . . 0.0 109.346 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 18.0 ttt180 -51.97 -24.51 6.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.775 HD23 HD23 ' B' ' 31' ' ' LEU . 7.9 tp -69.35 -56.68 6.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.576 1.173 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.74 ' HG3' HD21 ' B' ' 31' ' ' LEU . 9.2 mttm -54.37 -31.92 55.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.374 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.4 ttpt -77.6 -37.15 50.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.243 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.6 tt -72.46 -49.78 30.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.726 ' HB ' HG11 ' B' ' 35' ' ' VAL . 34.4 m -57.43 -55.59 20.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.22 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.563 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 32.8 36.64 0.04 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.483 1.115 . . . . 0.0 110.968 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.482 ' N ' ' O ' ' A' ' 35' ' ' VAL . 2.3 pp20? -78.54 -169.81 1.84 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.584 0.814 . . . . 0.0 110.286 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.473 ' N ' ' OE1' ' A' ' 37' ' ' GLU . 7.3 ttt180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 110.256 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.08 0 N-CA-C 110.965 -0.854 . . . . 0.0 110.965 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.46 -64.76 0.84 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.568 0.805 . . . . 0.0 109.258 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -138.74 -49.28 0.06 OUTLIER Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.537 1.148 . . . . 0.0 110.967 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 7.3 p -46.56 172.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 0.754 . . . . 0.0 110.018 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 69.8 m -131.17 -76.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.995 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 1.007 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.9 OUTLIER 77.51 114.49 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 110.057 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.474 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.9 OUTLIER -79.44 -38.98 33.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 -179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -73.56 -42.98 60.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 1.143 . . . . 0.0 110.254 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . 1.007 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -64.44 -45.79 85.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 109.239 -179.932 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.676 HG23 ' O ' ' B' ' 6' ' ' SER . 68.0 t -74.04 -25.92 20.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.351 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.811 HH12 HH21 ' B' ' 15' ' ' ARG . 5.7 ttt-85 -66.79 -39.22 87.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.292 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . 0.414 ' O ' ' HB2' ' B' ' 16' ' ' SER . 16.0 ttt180 -79.33 -34.9 41.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . 0.413 ' O ' ' HG ' ' B' ' 17' ' ' LEU . 0.0 OUTLIER -72.04 -36.14 69.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.212 -179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.754 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -71.62 -47.34 58.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 109.221 -179.887 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . 0.811 HH21 HH12 ' B' ' 11' ' ' ARG . 0.0 OUTLIER -58.61 -48.69 80.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.309 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . 0.414 ' HB2' ' O ' ' B' ' 12' ' ' ARG . 0.2 OUTLIER -57.62 -47.68 81.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.572 1.17 . . . . 0.0 110.074 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.436 HD22 ' CG ' ' A' ' 21' ' ' ASN . 82.2 mt -59.99 -39.06 84.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.484 1.115 . . . . 0.0 109.422 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 8.4 tt0 -55.06 -56.75 16.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.552 1.158 . . . . 0.0 110.296 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 22.6 mt-10 -56.1 -40.63 73.95 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.117 . . . . 0.0 110.336 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.712 ' HG3' HD12 ' B' ' 24' ' ' LEU . 31.5 tt0 -65.17 -36.99 85.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.303 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.814 ' OD1' HD13 ' A' ' 17' ' ' LEU . 0.6 OUTLIER -60.78 -46.91 88.65 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . 0.443 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 1.1 t80 -73.17 -23.9 60.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.531 1.144 . . . . 0.0 110.987 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.422 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 7.0 t60 -75.84 -43.04 47.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.446 1.092 . . . . 0.0 109.621 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.712 HD12 ' HG3' ' B' ' 20' ' ' GLN . 1.2 mt -80.52 -31.46 37.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.25 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -67.67 -44.78 77.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.57 1.169 . . . . 0.0 110.271 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 84.8 m-20 -78.45 -29.88 47.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 0.0 109.341 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . 0.422 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 5.2 tt0 -70.03 -47.29 62.68 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.474 1.109 . . . . 0.0 110.326 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 1.057 HG23 HG23 ' A' ' 28' ' ' VAL . 0.4 OUTLIER -66.65 -45.79 87.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.242 -179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.446 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -52.58 -55.2 23.97 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.324 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 10.8 ttt180 -68.22 -24.67 64.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 110.305 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 0.88 ' O ' HG23 ' B' ' 35' ' ' VAL . 18.6 tp -64.12 -43.89 93.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.748 ' CG ' HD21 ' A' ' 31' ' ' LEU . 3.6 mttm -69.29 -53.54 19.18 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.549 1.156 . . . . 0.0 109.312 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 3.5 tttm -50.43 -57.63 7.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.095 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 15.2 tp -50.41 -38.95 45.74 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 0.88 HG23 ' O ' ' B' ' 31' ' ' LEU . 92.0 t -78.73 -80.76 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.571 1.17 . . . . 0.0 109.278 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.535 ' N ' ' O ' ' B' ' 32' ' ' LYS . . . 38.88 44.58 1.95 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.505 1.128 . . . . 0.0 111.02 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.71 -169.04 0.07 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 0.753 . . . . 0.0 110.326 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 12.0 tpp180 . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 0.0 110.234 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.072 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -54.94 175.38 0.06 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 0.778 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 125.2 -48.26 0.97 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.554 1.159 . . . . 0.0 111.02 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 72.67 173.46 0.3 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 0.751 . . . . 0.0 109.997 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.451 ' O ' ' CB ' ' A' ' 6' ' ' SER . 18.9 m -89.77 -106.1 0.09 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.963 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.456 ' O ' ' HB ' ' A' ' 10' ' ' VAL . 0.1 OUTLIER 163.53 114.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.021 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.607 ' HA ' HG12 ' A' ' 10' ' ' VAL . 1.9 tm? -55.06 -29.74 58.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -71.76 -56.5 5.66 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.499 1.124 . . . . 0.0 110.346 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.32 -39.42 93.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.607 HG12 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -68.69 -40.6 81.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.946 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.571 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -68.98 -31.24 69.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.58 1.175 . . . . 0.0 110.3 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.2 ttm180 -79.92 -28.14 39.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.395 1.059 . . . . 0.0 110.259 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -79.02 -38.68 35.99 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.689 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -68.48 -51.95 41.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.464 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -60.98 -48.76 80.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 110.332 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 58.4 m -60.64 -47.37 86.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.429 1.081 . . . . 0.0 110.01 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.742 HD13 ' ND2' ' B' ' 21' ' ' ASN . 0.1 OUTLIER -58.53 -37.17 75.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.11 . . . . 0.0 109.293 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 9.3 tt0 -59.34 -55.4 35.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.107 . . . . 0.0 110.303 179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 55.3 mt-10 -55.74 -45.63 77.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 110.324 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.408 ' HG3' ' CD1' ' A' ' 24' ' ' LEU . 14.4 tt0 -61.25 -40.7 95.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.661 HD21 ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -56.21 -49.96 72.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.128 . . . . 0.0 109.312 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 37.2 m-85 -71.48 -22.13 61.85 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 111.051 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.503 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.3 OUTLIER -75.51 -41.43 55.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.608 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.408 ' CD1' ' HG3' ' A' ' 20' ' ' GLN . 7.2 mt -80.4 -29.93 37.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.5 tt0 -69.29 -45.31 69.93 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 0.0 110.301 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 86.7 m-20 -78.83 -30.64 45.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.28 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 6.6 tp10 -70.42 -46.01 64.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 0.814 ' HB ' HG12 ' B' ' 28' ' ' VAL . 2.3 p -67.49 -50.84 57.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.503 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -52.74 -59.74 4.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 4.7 ttt180 -61.68 -26.81 68.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.3 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.785 ' O ' HG22 ' A' ' 35' ' ' VAL . 19.6 tp -64.66 -71.48 0.18 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.946 ' HB3' HD21 ' B' ' 31' ' ' LEU . 0.0 OUTLIER -50.65 -23.87 2.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.461 1.101 . . . . 0.0 109.272 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -77.57 -34.56 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 31' ' ' LEU . 0.3 OUTLIER -80.15 -56.99 3.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.354 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.785 HG22 ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -55.64 -63.21 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.518 1.137 . . . . 0.0 109.331 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . 71.74 -56.84 1.33 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.534 1.146 . . . . 0.0 110.971 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.4 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.5 OUTLIER 39.13 -152.87 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 0.767 . . . . 0.0 110.281 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 110.263 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . 0.456 ' O ' ' HB2' ' B' ' 2' ' ' ALA . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' B' ' 1' ' ' GLY . . . 177.81 98.12 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 0.775 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . 150.32 -34.95 0.98 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.454 1.096 . . . . 0.0 111.006 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 64.01 -82.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 0.775 . . . . 0.0 110.03 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . 0.429 ' O ' HG23 ' B' ' 10' ' ' VAL . 0.4 OUTLIER -162.45 -74.4 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.984 -179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 0.955 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.4 OUTLIER 56.04 110.35 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.003 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.453 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 3.0 tm? -79.84 -39.11 31.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.509 1.13 . . . . 0.0 109.344 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -73.01 -40.72 64.94 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.329 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . 0.955 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -66.54 -44.99 80.92 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.375 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.492 HG11 HG13 ' A' ' 10' ' ' VAL . 25.1 t -73.46 -29.0 26.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.359 179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.453 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 6.6 ttt-85 -68.41 -36.17 78.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.49 1.119 . . . . 0.0 110.309 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 2.5 tmt_? -81.12 -31.45 34.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 10.4 tttt -76.84 -34.26 57.88 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 1.157 . . . . 0.0 109.264 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.69 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -72.93 -51.51 26.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . 0.453 ' N ' HG23 ' B' ' 14' ' ' ILE . 2.2 ttt-85 -58.96 -51.66 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 4.8 m -57.74 -49.65 75.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.022 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.513 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -57.54 -40.2 78.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.258 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . 0.406 ' HA ' ' CD1' ' A' ' 17' ' ' LEU . 2.4 tt0 -54.36 -48.74 71.14 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -61.03 -40.11 92.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.44 1.087 . . . . 0.0 110.325 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.818 ' HG3' HD13 ' B' ' 24' ' ' LEU . 25.1 tt0 -70.62 -29.88 66.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.742 ' ND2' HD13 ' A' ' 17' ' ' LEU . 3.4 m-80 -63.94 -47.07 81.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.1 . . . . 0.0 109.32 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -76.01 -26.05 56.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.998 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 9.6 t-80 -75.31 -40.32 58.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 109.577 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.818 HD13 ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -78.18 -37.87 44.74 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.107 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 26.5 tt0 -61.27 -44.37 97.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 110.355 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 94.2 m-20 -74.18 -31.64 62.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.239 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . 0.455 ' O ' ' HG2' ' B' ' 30' ' ' ARG . 1.9 tp10 -62.02 -55.52 28.36 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 110.282 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 0.814 HG12 ' HB ' ' A' ' 28' ' ' VAL . 3.2 m -60.18 -52.94 55.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.915 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.509 ' N ' ' CG2' ' B' ' 28' ' ' VAL . . . -47.83 -59.6 3.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.264 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' B' ' 27' ' ' GLU . 4.0 ptp180 -58.73 -25.4 62.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 0.946 HD21 ' HB3' ' A' ' 32' ' ' LYS . 5.2 tp -70.88 -48.73 52.22 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 109.325 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.513 ' HA ' ' CG2' ' B' ' 35' ' ' VAL . 0.1 OUTLIER -61.85 -28.72 69.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.098 . . . . 0.0 109.222 -179.921 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 9.3 ttpt -79.31 -44.36 21.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.339 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.42 ' HB2' ' O ' ' B' ' 30' ' ' ARG . 0.1 OUTLIER -68.32 -53.33 24.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 109.313 179.961 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 0.848 HG13 ' O ' ' B' ' 31' ' ' LEU . 18.1 m -50.4 -56.13 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 109.36 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.592 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 32.77 37.73 0.05 OUTLIER Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.555 1.159 . . . . 0.0 111.04 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . 0.458 ' N ' ' O ' ' B' ' 35' ' ' VAL . 0.0 OUTLIER -55.42 -164.91 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.491 0.759 . . . . 0.0 110.326 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.259 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.5 ' H1 ' ' HD3' ' A' ' 11' ' ' ARG . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -49.45 -64.88 0.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 0.781 . . . . 0.0 109.3 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 138.5 44.36 0.08 OUTLIER Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.487 1.117 . . . . 0.0 111.005 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 22.8 t -63.43 -70.76 0.2 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 0.76 . . . . 0.0 110.039 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -138.18 -50.8 0.58 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 110.001 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 10' ' ' VAL . 0.6 OUTLIER -146.51 16.67 1.3 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.023 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.559 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -42.46 -37.98 1.77 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.07 . . . . 0.0 109.27 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.459 ' HG2' ' H2 ' ' A' ' 1' ' ' GLY . 8.6 mm-40 -71.43 -40.64 70.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.452 1.095 . . . . 0.0 110.281 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 6' ' ' SER . . . -70.88 -44.4 66.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 6' ' ' SER . 1.8 t -73.63 -24.15 19.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.559 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 1.9 ttp180 -73.65 -39.23 64.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.579 1.174 . . . . 0.0 110.315 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.456 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 4.1 ptp85 -79.32 -27.27 42.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 110.26 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.456 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -79.24 -36.83 39.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.674 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -70.36 -49.65 52.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.42 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.8 tpp85 -65.17 -45.33 85.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.444 ' CB ' ' O ' ' A' ' 12' ' ' ARG . 54.6 m -62.0 -51.24 68.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 109.956 -179.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.633 HD13 ' OD1' ' B' ' 21' ' ' ASN . 0.1 OUTLIER -59.72 -41.33 90.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -54.13 -48.66 70.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 0.0 110.298 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -59.54 -46.8 87.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.416 ' OE1' ' OD1' ' B' ' 21' ' ' ASN . 2.7 tt0 -62.8 -37.16 85.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 110.247 -179.894 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.557 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.4 m-80 -57.74 -50.42 73.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -67.77 -27.32 66.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.505 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 23.6 m170 -79.43 -32.43 42.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.106 . . . . 0.0 109.604 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.521 HD23 ' HB2' ' B' ' 24' ' ' LEU . 1.2 tp -80.61 -28.73 36.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.322 179.923 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -75.49 -41.73 54.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.275 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.481 ' O ' ' CG ' ' A' ' 30' ' ' ARG . 88.8 m-20 -79.96 -28.19 39.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.241 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.715 ' HG2' HG21 ' B' ' 28' ' ' VAL . 21.1 tt0 -71.73 -48.72 45.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.579 1.175 . . . . 0.0 110.274 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 0.872 ' HA ' HG23 ' B' ' 28' ' ' VAL . 0.3 OUTLIER -68.25 -44.37 84.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.433 1.083 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.415 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -62.04 -57.88 9.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.481 ' CG ' ' O ' ' A' ' 26' ' ' ASN . 0.1 OUTLIER -62.0 -23.84 66.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.276 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.728 ' O ' HG13 ' A' ' 35' ' ' VAL . 7.5 tp -72.1 -49.62 34.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.75 ' HG2' HD21 ' B' ' 31' ' ' LEU . 11.6 mttm -58.63 -37.83 76.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.81 -46.07 55.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 109.358 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.64 -50.77 68.03 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.44 1.088 . . . . 0.0 109.266 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.728 HG13 ' O ' ' A' ' 31' ' ' LEU . 16.0 m -62.25 -50.15 81.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.481 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 41.0 29.62 0.31 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.474 1.109 . . . . 0.0 110.957 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.479 ' CG ' ' HB3' ' B' ' 37' ' ' GLU . 2.5 mm-40 -83.1 -17.87 41.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.579 0.811 . . . . 0.0 110.293 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.301 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 58.29 90.6 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 0.776 . . . . 0.0 109.37 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . 109.04 33.29 2.82 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.449 1.093 . . . . 0.0 111.026 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -158.17 145.54 18.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 0.752 . . . . 0.0 109.999 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . 0.428 ' O ' ' O ' ' B' ' 6' ' ' SER . 0.6 OUTLIER -108.92 40.61 1.77 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 110.002 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 0.963 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.3 OUTLIER 55.0 108.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.521 HD13 ' O ' ' B' ' 7' ' ' LEU . 3.2 tm? -79.73 -35.73 38.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.563 1.164 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -74.62 -39.88 61.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 110.307 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . 0.963 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -66.93 -44.8 79.74 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.66 HG12 HG12 ' A' ' 10' ' ' VAL . 20.1 t -74.33 -27.91 22.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.489 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 0.2 OUTLIER -71.62 -32.3 67.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.29 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -80.39 -37.11 32.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -71.6 -37.91 70.92 Favored 'General case' 0 C--N 1.323 -0.564 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.672 HD13 ' O ' ' B' ' 14' ' ' ILE . 0.1 OUTLIER -68.9 -49.54 62.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.58 1.175 . . . . 0.0 109.31 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . 0.411 ' N ' ' CG2' ' B' ' 14' ' ' ILE . 9.2 ttt180 -62.13 -47.1 86.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.422 1.076 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 9.0 t -59.3 -51.54 69.53 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 110.003 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.414 HD22 ' ND2' ' A' ' 21' ' ' ASN . 66.0 mt -55.36 -39.43 70.08 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . 0.437 ' HA ' HD12 ' A' ' 17' ' ' LEU . 10.9 tt0 -58.98 -46.62 87.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -59.1 -44.99 92.0 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.437 1.086 . . . . 0.0 110.315 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.671 ' HG2' HD22 ' B' ' 24' ' ' LEU . 14.6 tt0 -67.46 -31.43 71.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 110.225 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.633 ' OD1' HD13 ' A' ' 17' ' ' LEU . 0.6 OUTLIER -63.02 -44.48 95.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 -179.914 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 16.5 t80 -78.73 -23.71 45.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 0.0 111.023 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.447 ' HA ' ' ND2' ' B' ' 26' ' ' ASN . 50.8 t-80 -75.04 -44.5 47.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.658 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.671 HD22 ' HG2' ' B' ' 20' ' ' GLN . 0.4 OUTLIER -80.1 -27.98 39.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . 0.475 ' O ' ' CB ' ' B' ' 29' ' ' ALA . 26.4 tt0 -70.09 -45.79 66.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.306 179.929 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . 0.447 ' ND2' ' HA ' ' B' ' 23' ' ' HIS . 1.0 OUTLIER -75.33 -38.74 60.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.448 1.092 . . . . 0.0 109.319 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . 0.412 ' N ' ' CG ' ' B' ' 26' ' ' ASN . 9.3 tt0 -65.44 -63.16 1.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 0.872 HG23 ' HA ' ' A' ' 28' ' ' VAL . 0.9 OUTLIER -52.54 -50.66 39.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.52 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -54.67 -64.89 0.69 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.288 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 61.6 ttt-85 -51.78 -24.21 5.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 110.375 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 1.049 HD12 HG13 ' B' ' 35' ' ' VAL . 0.5 OUTLIER -72.96 -61.5 1.79 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.563 1.164 . . . . 0.0 109.323 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.556 ' HG3' HD21 ' A' ' 31' ' ' LEU . 3.1 mttm -47.68 -29.86 3.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.2 ttpp -80.41 -37.43 32.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.567 HD13 ' C ' ' B' ' 34' ' ' LEU . 1.7 tm? -73.76 -53.39 10.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.332 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 1.049 HG13 HD12 ' B' ' 31' ' ' LEU . 32.6 m -57.48 -54.76 26.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 109.289 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.559 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 32.93 37.92 0.06 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.466 1.104 . . . . 0.0 110.939 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . 0.479 ' HB3' ' CG ' ' A' ' 37' ' ' GLU . 0.0 OUTLIER -53.36 -178.74 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 0.774 . . . . 0.0 110.248 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 4.1 ttt85 . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.602 1.189 . . . . 0.0 110.258 -179.937 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.532 1.094 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -60.14 95.21 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 0.8 . . . . 0.0 109.32 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.587 ' O ' ' CB ' ' A' ' 4' ' ' SER . . . 166.91 -84.85 0.1 OUTLIER Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.448 1.093 . . . . 0.0 111.043 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.587 ' CB ' ' O ' ' A' ' 3' ' ' GLY . 1.4 t 152.42 -60.95 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 0.735 . . . . 0.0 109.969 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -155.06 -57.49 0.1 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.496 1.122 . . . . 0.0 109.967 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.672 ' O ' HG23 ' A' ' 10' ' ' VAL . 0.6 OUTLIER -152.14 21.38 0.66 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.497 1.123 . . . . 0.0 109.92 -179.951 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.566 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 0.7 OUTLIER -38.85 -40.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.289 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -70.18 -45.48 66.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 110.336 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.495 ' N ' ' O ' ' A' ' 6' ' ' SER . . . -67.31 -46.26 74.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.672 HG23 ' O ' ' A' ' 6' ' ' SER . 2.5 t -69.74 -27.05 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.454 1.096 . . . . 0.0 109.302 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.566 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 5.3 ttt180 -73.46 -37.46 65.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 110.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.0 ttt180 -79.14 -28.48 42.87 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 110.325 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.432 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -79.06 -39.53 33.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.734 HD13 ' O ' ' A' ' 14' ' ' ILE . 0.1 OUTLIER -66.94 -49.48 73.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 -179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.419 ' N ' HG23 ' A' ' 14' ' ' ILE . 1.4 ttp180 -63.28 -46.73 85.4 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 81.1 p -59.87 -50.82 72.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.097 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.507 HD22 ' CG ' ' B' ' 21' ' ' ASN . 13.6 mt -56.62 -36.5 69.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.422 1.076 . . . . 0.0 109.249 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.557 ' HA ' HD12 ' B' ' 17' ' ' LEU . 1.1 tt0 -59.91 -49.26 78.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 110.352 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -57.3 -48.75 78.12 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.298 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.46 ' NE2' ' OD1' ' B' ' 21' ' ' ASN . 18.3 tt0 -60.3 -39.38 86.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 1.1 . . . . 0.0 110.239 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.642 ' OD1' HD13 ' B' ' 17' ' ' LEU . 0.7 OUTLIER -55.83 -50.14 71.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.288 -179.94 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -70.89 -23.11 62.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 110.985 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.425 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 0.5 OUTLIER -75.29 -41.6 56.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.559 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.438 ' CD1' ' CG ' ' A' ' 20' ' ' GLN . 6.2 mt -80.71 -30.9 36.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.8 tt0 -66.51 -48.2 70.51 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.234 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 60.2 m-20 -75.16 -34.21 61.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.233 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.479 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 19.3 tt0 -65.21 -57.61 8.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.559 1.162 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 0.832 HG22 HD22 ' B' ' 31' ' ' LEU . 0.3 OUTLIER -57.25 -43.76 82.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.426 0 O-C-N 124.442 1.089 . . . . 0.0 109.26 -179.923 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.411 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.93 -68.04 0.28 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.515 ' HG3' ' N ' ' A' ' 31' ' ' LEU . 2.9 ppt_? -52.91 -22.99 6.22 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.436 1.085 . . . . 0.0 110.288 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.76 HD12 HG13 ' A' ' 35' ' ' VAL . 2.5 tp -72.32 -56.56 5.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.279 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.709 ' HG3' HD21 ' B' ' 31' ' ' LEU . 1.8 mttm -52.1 -32.98 37.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.133 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 3.0 ttpt -79.02 -31.85 44.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.505 HD22 ' NH1' ' A' ' 30' ' ' ARG . 3.6 tp -77.23 -49.37 15.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.283 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.76 HG13 HD12 ' A' ' 31' ' ' LEU . 35.4 m -54.78 -57.59 6.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.586 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 38.78 27.54 0.06 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.485 ' HG2' ' CB ' ' B' ' 37' ' ' GLU . 0.4 OUTLIER -122.84 -16.2 7.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 0.758 . . . . 0.0 110.261 -179.98 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.493 ' CG ' HD23 ' B' ' 34' ' ' LEU . 15.1 ttp180 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.433 1.083 . . . . 0.0 110.266 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . -95.77 168.77 10.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 0.756 . . . . 0.0 109.256 -179.908 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -132.33 106.59 0.66 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.509 1.13 . . . . 0.0 111.027 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 1.8 t -172.27 -175.02 1.33 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.541 0.789 . . . . 0.0 109.938 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . 0.408 ' O ' ' CB ' ' B' ' 6' ' ' SER . 3.3 m -100.27 -52.85 3.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.169 . . . . 0.0 110.001 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 0.504 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.9 OUTLIER 79.24 117.45 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 110.041 -179.951 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.561 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 2.2 tm? -62.8 -29.18 70.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -74.65 -46.8 35.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.419 1.074 . . . . 0.0 110.273 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . 0.504 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -67.41 -43.58 80.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.419 HG13 ' CG1' ' A' ' 10' ' ' VAL . 0.3 OUTLIER -69.22 -37.27 75.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.493 1.121 . . . . 0.0 109.344 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.561 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 9.2 ttt85 -66.73 -32.96 74.6 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 110.327 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 1.9 ttt-85 -80.18 -30.19 38.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.235 -179.93 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . 0.417 ' O ' HD23 ' B' ' 17' ' ' LEU . 2.5 tttt -77.26 -37.56 52.76 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.32 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.501 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.0 OUTLIER -70.39 -53.71 21.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.358 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . 0.501 ' N ' HG23 ' B' ' 14' ' ' ILE . 15.3 ttt180 -58.04 -46.33 85.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.332 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 39.4 m -58.01 -51.14 70.89 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.468 1.105 . . . . 0.0 110.005 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.642 HD13 ' OD1' ' A' ' 21' ' ' ASN . 0.1 OUTLIER -59.63 -39.33 83.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 109.24 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -54.9 -48.18 73.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.652 1.22 . . . . 0.0 110.298 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 20.6 mt-10 -61.53 -42.73 99.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.467 1.105 . . . . 0.0 110.259 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.74 ' HG3' HD13 ' B' ' 24' ' ' LEU . 25.1 tt0 -66.84 -31.82 72.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.572 1.17 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.584 ' ND2' HD21 ' A' ' 21' ' ' ASN . 3.6 m-80 -63.52 -52.7 60.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.243 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -69.98 -24.96 63.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 111.03 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.451 ' O ' ' HB2' ' B' ' 27' ' ' GLU . 47.1 t60 -77.86 -38.09 46.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.674 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.98 ' O ' HG13 ' B' ' 28' ' ' VAL . 6.2 mp -78.61 -30.73 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.268 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . 0.407 ' O ' HG22 ' B' ' 28' ' ' VAL . 67.4 tt0 -72.3 -37.33 69.0 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 110.318 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 91.4 m-20 -79.89 -28.94 39.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . 0.62 ' CD ' HG21 ' A' ' 28' ' ' VAL . 0.8 OUTLIER -70.5 -43.89 68.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 0.98 HG13 ' O ' ' B' ' 24' ' ' LEU . 8.8 m -68.11 -52.98 32.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.537 ' N ' HG23 ' B' ' 28' ' ' VAL . . . -48.94 -50.86 33.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.137 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 12.8 ttt-85 -69.77 -30.24 67.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.307 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 0.832 HD22 HG22 ' A' ' 28' ' ' VAL . 43.0 tp -58.93 -53.1 62.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.27 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.574 ' CG ' HD21 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -62.29 -54.99 32.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 109.333 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 4.0 ttmt -45.58 -52.86 9.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.493 HD23 ' CG ' ' A' ' 38' ' ' ARG . 0.7 OUTLIER -59.52 -30.78 68.82 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 0.692 HG11 ' HB ' ' A' ' 35' ' ' VAL . 74.9 t -88.51 -92.04 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.443 ' N ' HG12 ' B' ' 35' ' ' VAL . . . 85.4 -31.48 3.82 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.438 1.086 . . . . 0.0 111.011 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . 0.485 ' CB ' ' HG2' ' A' ' 37' ' ' GLU . 12.1 mm-40 -60.02 -175.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 0.729 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.476 1.11 . . . . 0.0 110.269 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.034 -0.826 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -53.76 -65.91 0.48 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.497 0.763 . . . . 0.0 109.306 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -165.66 -41.89 0.02 OUTLIER Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.564 1.165 . . . . 0.0 111.022 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -120.12 160.42 22.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 0.782 . . . . 0.0 110.033 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.566 ' O ' HG23 ' A' ' 10' ' ' VAL . 46.1 m -45.53 -58.56 3.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 0.0 110.0 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.917 ' HB2' ' HB3' ' A' ' 9' ' ' ALA . 1.6 m 79.06 131.07 0.05 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.135 . . . . 0.0 109.952 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.473 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 54.0 tp -79.56 -39.43 31.84 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -71.04 -45.82 63.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.347 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.917 ' HB3' ' HB2' ' A' ' 6' ' ' SER . . . -64.37 -45.3 88.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.863 HG12 HG12 ' B' ' 10' ' ' VAL . 80.9 t -72.58 -25.06 22.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.454 1.096 . . . . 0.0 109.282 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 2.0 ttt180 -71.33 -40.38 70.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.432 1.083 . . . . 0.0 110.288 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.444 ' HG3' ' N ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -78.71 -27.62 45.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 110.264 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.444 ' N ' ' HG3' ' A' ' 12' ' ' ARG . 0.0 OUTLIER -78.57 -38.56 39.93 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.104 . . . . 0.0 109.334 -179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.802 HD11 ' HD2' ' B' ' 13' ' ' LYS . 0.1 OUTLIER -68.78 -48.42 71.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 1.6 ttp180 -63.7 -45.44 89.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 110.342 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 8.1 t -58.57 -50.03 75.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.412 1.07 . . . . 0.0 109.985 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 77.8 mt -57.42 -38.82 74.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.145 . . . . 0.0 109.295 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.435 ' HA ' ' CD1' ' B' ' 17' ' ' LEU . 1.3 tt0 -57.65 -48.89 78.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 110.285 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -58.99 -45.59 90.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 110.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.57 ' HG2' HD22 ' A' ' 24' ' ' LEU . 37.0 tt0 -64.83 -32.54 74.28 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.477 1.11 . . . . 0.0 110.279 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.551 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 0.7 OUTLIER -62.22 -47.63 83.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.325 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -76.01 -23.42 55.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.47 -45.33 46.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.093 . . . . 0.0 109.583 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.99 ' O ' HG13 ' A' ' 28' ' ' VAL . 0.3 OUTLIER -79.6 -36.8 37.5 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.345 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.46 ' CB ' ' O ' ' A' ' 21' ' ' ASN . 55.4 tt0 -62.3 -45.6 92.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 110.285 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 76.5 m-20 -75.74 -33.45 60.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.447 ' O ' ' HB2' ' A' ' 31' ' ' LEU . 3.8 tp10 -63.93 -53.73 45.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 1.079 HG12 ' CG2' ' B' ' 28' ' ' VAL . 3.9 m -60.14 -54.47 34.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.535 ' N ' HG23 ' A' ' 28' ' ' VAL . . . -41.97 -58.62 2.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.104 . . . . 0.0 109.332 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 13.9 ttt85 -64.07 -25.54 68.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.932 ' HG ' HD21 ' B' ' 31' ' ' LEU . 0.9 OUTLIER -73.39 -67.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.554 ' HA ' ' CG2' ' A' ' 35' ' ' VAL . 0.0 OUTLIER -51.46 -25.77 7.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.49 1.119 . . . . 0.0 109.238 -179.93 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -79.72 -43.62 22.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 tt -71.57 -53.87 12.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.662 ' HB ' ' CG1' ' B' ' 35' ' ' VAL . 16.5 m -44.93 -55.6 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.586 ' N ' HG23 ' A' ' 35' ' ' VAL . . . 32.61 37.51 0.05 OUTLIER Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.516 1.135 . . . . 0.0 110.949 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.574 ' OE1' ' N ' ' A' ' 38' ' ' ARG . 0.1 OUTLIER -84.03 -160.69 0.47 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 0.799 . . . . 0.0 110.308 179.947 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.574 ' N ' ' OE1' ' A' ' 37' ' ' GLU . 12.0 ttp180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . . . . . . . . . . . 55.32 -160.31 0.18 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.478 0.752 . . . . 0.0 109.272 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . -107.84 -160.18 20.72 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.511 1.132 . . . . 0.0 110.975 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . 0.473 ' O ' ' CB ' ' B' ' 5' ' ' SER . 4.2 t 60.61 116.22 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 0.763 . . . . 0.0 109.955 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . 0.473 ' CB ' ' O ' ' B' ' 4' ' ' SER . 1.0 OUTLIER 161.74 134.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.93 179.953 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 0.824 ' HB2' ' HB3' ' B' ' 9' ' ' ALA . 0.4 OUTLIER -164.78 109.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.152 . . . . 0.0 110.0 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.561 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 7.3 tp -69.74 -32.42 70.95 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -73.52 -42.49 61.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . 0.824 ' HB3' ' HB2' ' B' ' 6' ' ' SER . . . -75.75 -40.19 55.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 1.138 . . . . 0.0 109.314 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.863 HG12 HG12 ' A' ' 10' ' ' VAL . 64.2 t -70.67 -32.01 47.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.135 . . . . 0.0 109.314 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.561 ' CB ' ' O ' ' B' ' 7' ' ' LEU . 9.3 ttt180 -74.75 -34.25 62.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.558 1.161 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 3.8 ttt180 -77.01 -28.86 55.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 0.0 110.261 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . 0.802 ' HD2' HD11 ' A' ' 14' ' ' ILE . 2.7 tmtp? -77.13 -40.72 44.69 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.601 1.188 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.48 HG23 ' N ' ' B' ' 15' ' ' ARG . 0.1 OUTLIER -68.33 -53.45 28.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . 0.48 ' N ' HG23 ' B' ' 14' ' ' ILE . 0.5 OUTLIER -57.24 -46.81 82.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.432 1.082 . . . . 0.0 110.337 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 31.5 m -59.22 -54.02 51.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.961 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . 0.437 HD22 ' HA ' ' B' ' 17' ' ' LEU . 0.2 OUTLIER -56.41 -40.87 75.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -53.71 -48.65 69.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.338 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . 0.4 ' O ' ' HB2' ' B' ' 23' ' ' HIS . 34.6 mt-10 -60.36 -44.65 95.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.544 1.153 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.423 ' CD ' ' OD1' ' A' ' 21' ' ' ASN . 6.6 tt0 -64.76 -34.76 79.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.303 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.551 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 3.6 m-80 -60.5 -48.94 79.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.414 1.071 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . . . . . . . . . 6.6 m-85 -71.92 -24.7 61.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 110.97 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.49 ' O ' ' CB ' ' B' ' 27' ' ' GLU . 0.1 OUTLIER -79.43 -34.82 41.32 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.604 -179.947 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.403 ' HB3' ' HB3' ' A' ' 24' ' ' LEU . 6.6 mt -80.76 -29.25 36.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.6 1.187 . . . . 0.0 109.274 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . . . . . . . . . 16.8 tt0 -73.52 -46.06 49.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.556 1.16 . . . . 0.0 110.278 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . . . . . . . . . 87.8 m-20 -75.09 -32.59 61.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . 0.49 ' CB ' ' O ' ' B' ' 23' ' ' HIS . 9.1 tt0 -66.68 -50.69 62.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.417 1.073 . . . . 0.0 110.259 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 1.079 ' CG2' HG12 ' A' ' 28' ' ' VAL . 0.6 OUTLIER -61.55 -46.26 96.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.58 1.175 . . . . 0.0 109.271 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.445 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -49.63 -62.2 1.69 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.277 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 34.1 ttt180 -63.37 -24.85 68.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.534 1.146 . . . . 0.0 110.266 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 0.932 HD21 ' HG ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -70.97 -29.87 65.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.776 ' HG2' HD21 ' A' ' 31' ' ' LEU . 1.3 mttm -79.68 -56.82 4.02 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.562 1.164 . . . . 0.0 109.319 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 7.8 ttpp -53.06 -57.39 10.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.5 tt -44.55 -36.24 2.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.27 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 0.662 ' CG1' ' HB ' ' A' ' 35' ' ' VAL . 43.9 t -79.46 -68.66 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.473 ' C ' ' O ' ' B' ' 35' ' ' VAL . . . 31.62 48.06 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.47 1.106 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . 0.522 ' HB3' ' CG ' ' A' ' 37' ' ' GLU . 0.1 OUTLIER -64.55 -170.73 0.05 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 0.765 . . . . 0.0 110.278 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . 0.478 ' CD ' ' O ' ' B' ' 38' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.357 1.036 . . . . 0.0 110.278 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.971 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.455 ' HB1' ' HE3' ' A' ' 13' ' ' LYS . . . -111.42 70.53 0.72 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.427 0.722 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -138.66 104.21 0.43 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.531 1.144 . . . . 0.0 110.968 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -165.29 -170.17 1.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 0.773 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.488 ' O ' ' CB ' ' A' ' 6' ' ' SER . 1.5 m -80.86 -151.35 0.08 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.544 1.152 . . . . 0.0 110.002 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.97 ' HB2' ' HB3' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 84.63 124.67 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.4 1.062 . . . . 0.0 109.991 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.519 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 7.2 tp -80.41 -37.13 32.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.227 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -74.95 -43.16 55.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.97 ' HB3' ' HB2' ' A' ' 6' ' ' SER . . . -66.21 -43.92 85.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.859 HG12 HG12 ' B' ' 10' ' ' VAL . 96.1 t -74.41 -26.4 20.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.519 ' CB ' ' O ' ' A' ' 7' ' ' LEU . 0.4 OUTLIER -71.34 -35.5 71.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 110.259 -179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 5.9 ttt180 -79.56 -34.79 40.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.489 1.118 . . . . 0.0 110.297 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' HE3' ' HB1' ' A' ' 2' ' ' ALA . 1.0 OUTLIER -74.55 -39.88 62.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.328 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.536 HG23 ' N ' ' A' ' 15' ' ' ARG . 0.0 OUTLIER -66.39 -55.52 18.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.536 ' N ' HG23 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -57.82 -45.67 85.82 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 29.1 t -59.71 -55.79 29.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.564 1.165 . . . . 0.0 110.027 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.465 ' CD2' ' OD1' ' B' ' 21' ' ' ASN . 85.1 mt -54.05 -40.97 67.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -55.06 -48.16 73.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.092 . . . . 0.0 110.243 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -60.61 -40.68 92.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.573 1.171 . . . . 0.0 110.277 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.92 ' HG3' HD13 ' A' ' 24' ' ' LEU . 12.6 tt0 -70.2 -31.59 69.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.355 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' B' ' 21' ' ' ASN . 3.0 m-80 -62.44 -47.92 81.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' TYR . . . . . . . . . . . . . 4.2 m-85 -78.04 -22.94 48.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.47 1.106 . . . . 0.0 110.947 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.48 ' O ' ' CB ' ' A' ' 27' ' ' GLU . 12.6 t-160 -76.61 -41.8 44.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.561 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.92 HD13 ' HG3' ' A' ' 20' ' ' GLN . 6.5 mp -79.55 -30.1 41.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 109.286 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 55.0 tt0 -69.82 -43.72 71.45 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 110.233 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -80.56 -26.05 38.19 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.39 1.056 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.48 ' CB ' ' O ' ' A' ' 23' ' ' HIS . 31.0 tt0 -75.57 -40.29 56.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.288 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . 0.923 HG23 HG23 ' B' ' 28' ' ' VAL . 1.4 p -75.18 -47.52 35.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . 0.456 ' N ' ' CG1' ' A' ' 28' ' ' VAL . . . -57.8 -49.3 77.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.322 179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.455 ' HG2' ' O ' ' A' ' 27' ' ' GLU . 29.0 ptt180 -63.56 -35.4 80.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.601 1.188 . . . . 0.0 110.3 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.678 HD21 ' HB3' ' B' ' 32' ' ' LYS . 0.2 OUTLIER -59.92 -65.09 0.73 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.587 ' HE2' HD21 ' B' ' 31' ' ' LEU . 0.6 OUTLIER -48.85 -36.52 17.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 5.3 tttt -65.34 -66.73 0.51 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 109.344 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -47.29 -50.99 20.43 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . 0.606 HG21 ' CB ' ' B' ' 35' ' ' VAL . 2.4 t -50.49 -68.33 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.493 ' C ' ' O ' ' A' ' 35' ' ' VAL . . . 28.7 42.66 0.03 OUTLIER Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.545 1.153 . . . . 0.0 111.015 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.479 ' N ' ' O ' ' A' ' 35' ' ' VAL . 0.9 OUTLIER -76.87 -158.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 0.749 . . . . 0.0 110.33 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.448 ' C ' ' O ' ' A' ' 37' ' ' GLU . 10.4 ttt180 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.261 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 1' ' ' GLY . . . . . 0.504 ' O ' ' HB2' ' B' ' 2' ' ' ALA . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 111.037 -0.825 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.504 ' HB2' ' O ' ' B' ' 1' ' ' GLY . . . 175.61 115.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 0.76 . . . . 0.0 109.327 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 3' ' ' GLY . . . . . . . . . . . . . . . 131.85 -48.31 0.97 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.589 1.18 . . . . 0.0 111.018 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 4' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 66.14 139.29 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 0.774 . . . . 0.0 109.941 179.921 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 5' ' ' SER . . . . . . . . . . . . . 4.3 p 167.23 103.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.998 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 6' ' ' SER . . . . . 0.461 ' O ' HG23 ' B' ' 10' ' ' VAL . 0.8 OUTLIER -162.23 113.93 1.64 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.003 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 7' ' ' LEU . . . . . 0.51 ' O ' ' CB ' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -81.68 -31.38 32.26 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.75 -51.93 62.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.145 . . . . 0.0 110.28 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.74 -47.89 70.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 10' ' ' VAL . . . . . 0.859 HG12 HG12 ' A' ' 10' ' ' VAL . 55.3 t -63.93 -27.46 42.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.659 ' O ' HG22 ' B' ' 14' ' ' ILE . 19.7 ttt85 -68.15 -53.55 24.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.257 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 12' ' ' ARG . . . . . . . . . . . . . 7.7 ptm180 -65.39 -23.64 67.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 110.288 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.83 -43.9 28.98 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . 0.659 HG22 ' O ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -68.05 -44.55 84.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 15' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -40.11 88.29 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 0.0 110.24 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 16' ' ' SER . . . . . . . . . . . . . 26.3 t -67.32 -50.98 57.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.014 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 17' ' ' LEU . . . . . . . . . . . . . 82.3 mt -57.1 -36.1 70.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 18' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -62.39 -52.43 63.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 0.0 110.332 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 56.2 mt-10 -56.42 -41.13 75.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 110.315 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.834 ' HG3' HD13 ' B' ' 24' ' ' LEU . 15.9 tt0 -68.3 -36.04 78.74 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.452 1.095 . . . . 0.0 110.305 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 21' ' ' ASN . . . . . 0.529 ' ND2' ' ND2' ' A' ' 21' ' ' ASN . 0.7 OUTLIER -59.05 -44.22 91.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 22' ' ' TYR . . . . . 0.424 ' O ' ' ND2' ' B' ' 26' ' ' ASN . 0.6 OUTLIER -78.33 -24.06 46.75 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 110.955 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -75.29 -45.14 41.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.568 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 24' ' ' LEU . . . . . 0.834 HD13 ' HG3' ' B' ' 20' ' ' GLN . 8.6 mp -79.06 -26.79 43.06 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.482 1.113 . . . . 0.0 109.264 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 25' ' ' GLU . . . . . 0.424 ' CB ' ' O ' ' B' ' 21' ' ' ASN . 35.6 tt0 -68.61 -45.77 71.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.323 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 26' ' ' ASN . . . . . 0.424 ' ND2' ' O ' ' B' ' 22' ' ' TYR . 81.4 m-20 -76.56 -32.86 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.105 . . . . 0.0 109.336 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -67.93 -49.74 60.07 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.507 1.13 . . . . 0.0 110.306 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 28' ' ' VAL . . . . . 0.923 HG23 HG23 ' A' ' 28' ' ' VAL . 2.0 p -61.76 -50.11 81.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 29' ' ' ALA . . . . . 0.485 ' N ' ' CG1' ' B' ' 28' ' ' VAL . . . -48.77 -54.63 14.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 30' ' ' ARG . . . . . . . . . . . . . 9.3 ttt85 -65.81 -24.8 66.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 1.132 . . . . 0.0 110.328 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 31' ' ' LEU . . . . . 0.65 HD22 HG22 ' A' ' 28' ' ' VAL . 17.3 tp -69.27 -66.47 0.58 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.511 1.132 . . . . 0.0 109.325 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 32' ' ' LYS . . . . . 0.705 ' CE ' HG22 ' B' ' 28' ' ' VAL . 0.5 OUTLIER -51.27 -27.01 8.21 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.405 1.066 . . . . 0.0 109.282 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 33' ' ' LYS . . . . . . . . . . . . . 6.4 ttmt -78.28 -43.78 27.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.295 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.8 tt -67.87 -53.21 28.45 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.553 1.158 . . . . 0.0 109.295 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 35' ' ' VAL . . . . . 0.606 ' CB ' HG21 ' A' ' 35' ' ' VAL . 24.1 m -47.04 -53.94 2.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.381 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 36' ' ' GLY . . . . . 0.547 ' N ' HG23 ' B' ' 35' ' ' VAL . . . 69.74 -56.76 0.73 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.48 1.112 . . . . 0.0 110.999 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 37' ' ' GLU . . . . . 0.425 ' O ' ' O ' ' B' ' 36' ' ' GLY . 0.3 OUTLIER -52.4 -172.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 0.744 . . . . 0.0 110.29 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 38' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.112 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 stop_ save_